2-Acetylnaphthalene
PubChem CID: 7122
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| Compound Synonyms | 2-Acetylnaphthalene, 2-Acetonaphthone, 93-08-3, 2'-Acetonaphthone, 1-(naphthalen-2-yl)ethanone, Ethanone, 1-(2-naphthalenyl)-, Methyl 2-naphthyl ketone, Acetonaphthone, 2-Naphthyl methyl ketone, 1-(2-Naphthyl)ethanone, Oranger cyrstals, Methyl beta-naphthyl ketone, 1-naphthalen-2-ylethanone, beta-Acetonaphthone, beta-Acetonaphthalene, Oranger crystals, Cetone D, Ketone, methyl 2-naphthyl, beta-Naphthyl methyl ketone, 1-(2-NAPHTHALENYL)ETHANONE, beta-Acetylnaphthalene, 1-(Naphthyl)ethan-1-one, .beta.-Acetonaphthone, 1-(naphthalen-2-yl)ethan-1-one, 1333-52-4, FEMA No. 2723, 2-ACETYL NAPHTHALENE, NSC 7658, Methyl .beta.-naphthyl ketone, CCRIS 6558, 1-naphthalen-2-yl-ethanone, EINECS 202-216-2, MFCD00004108, BRN 0774965, 21D49LOP2T, DTXSID2041389, CHEBI:52364, AI3-00642, .beta.-Acetonaphthalene, .beta.-Acetylnaphthalene, NSC-7658, HGY15VJE1U, 1-(naphthalenyl)-ethanone, 1-(2-naphthalenyl)-ethanone, 1-(naphthalen-3-yl)ethanone, .beta.-Methyl naphthyl ketone, .beta.-Naphthyl methyl ketone, BETA.-ACETYLNAPHTHALENE, DTXCID0021389, EC 202-216-2, 4-07-00-01294 (Beilstein Handbook Reference), BETA.-NAPHTHYL METHYL KETONE, EINECS 215-594-9, METHYL BETA-NAPHTHYL KETONE [FCC], METHYL .BETA.-NAPHTHYL KETONE [FHFI], methyl naphthyl ketone, UNII-21D49LOP2T, 2acetonaphthone, 2'acetonaphthone, 2-acetylnaphthlene, betaAcetonaphthalene, betaAcetylnaphthalene, 2-acetyl napthalene, beta -acetonaphthone, 2-acetyl-naphthalene, beta -acetonaphthalene, beta -acetylnaphthalene, 2Naphthyl methyl ketone, Methyl 2naphthyl ketone, methyl b-naphthyl ketone, Ketone, methyl 2naphthyl, methyl betanaphthyl ketone, UNII-HGY15VJE1U, 2-Acetonaphthone, 99%, betaNaphthyl methyl ketone, Methyl beta-naphthylketone, beta-Methyl naphthyl ketone, 1-(2-Naphthyl)ethanone #, beta -methyl naphthyl ketone, beta -naphthyl methyl ketone, Ethanone, 1(2naphthalenyl), Methyl beta -naphthyl ketone, SCHEMBL43058, WLN: L66J CV1, 2-ACETONAPHTHONE [INCI], CHEMBL3183700, NSC7658, DTXCID801437149, DTXSID801014585, CS-B1305, HY-Y1819, Tox21_302186, STK370453, AKOS000119679, FA54850, CAS-93-08-3, s12359, ACETYLNAPHTHALENE (MIXED ISOMERS), NCGC00257541-01, AC-26572, AS-14446, PD158455, 2-Acetonaphthalene, 2-Naphthyl methyl ketone, A0053, Methyl 2-naphthyl ketone 2-Acetylnaphthalene, NS00004934, EN300-20021, Methyl beta-naphthyl ketone, >=99%, FCC, FG, A844438, AC-907/25014303, AF-676/00077046, methyl 2-naphthyl ketone, 1-(2-Naphthyl)ethan-1-one, , Q27123397, F1995-0259, Z104476442, 202-216-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | CC=O)cccccc6)cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q8NHB7 |
| Iupac Name | 1-naphthalen-2-ylethanone |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H10O |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSAYZAUNJMRRIR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.506 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.755 |
| Synonyms | 2-Acetonaphthone, 2-Naphthyl methyl ketone, beta-Acetonaphthalene, beta-Acetonaphthone, Methyl 2-naphthyl ketone, b-Acetonaphthalene, Β-acetonaphthalene, b-Acetonaphthone, Β-acetonaphthone, Methyl b-naphthyl ketone, Methyl β-naphthyl ketone, 1-(2-Naphthalenyl)-ethanone, 1-(2-Naphthalenyl)ethanone, 1-(2-Naphthyl)ethanone, 1-(Naphthalen-2-yl)ethanone, 1-(Naphthalenyl)-ethanone, 1-(Naphthyl)ethan-1-one, 1-Naphthalen-2-yl-ethanone, 2'-Acetonaphthone, 2-ACETYL naphthalene, 2-Acetylnaphthalene, Acetonaphthone, beta -Acetonaphthalene, beta -Acetonaphthone, beta -Acetylnaphthalene, beta -Methyl naphthyl ketone, beta -Naphthyl methyl ketone, beta-Acetylnaphthalene, beta-Naphthyl methyl ketone, Cetone D, Ketone, methyl 2-naphthyl, Methyl beta -naphthyl ketone, Oranger crystals, Oranger cyrstals, Methyl beta-naphthyl ketone, 2-acetyl-naphthalene, acetonaphthone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O |
| Compound Name | 2-Acetylnaphthalene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 170.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.0617389692307695 |
| Inchi | InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 |
| Smiles | CC(=O)C1=CC2=CC=CC=C2C=C1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthalenes |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275