2-Methoxy-1,4-Naphthoquinone
PubChem CID: 16871
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| Compound Synonyms | 2-Methoxy-1,4-naphthoquinone, 2348-82-5, 2-methoxynaphthalene-1,4-dione, 2-Methoxynaphthoquinone, 1,4-Naphthalenedione, 2-methoxy-, lawsone methyl ether, 2-Methoxy-p-naphthoquinone, 1,4-NAPHTHOQUINONE, 2-METHOXY-, 2-Methoxy-1,4-naphthalenedione, NSC 31530, 2-Methoxy-[1,4]naphthoquinone, O-METHYLLAWSONE, CHEBI:69522, AI3-17893, 39020BUT1D, 2-methoxy-1,4-dihydronaphthalene-1,4-dione, NSC-31530, 2-methoxy-1,4-napthoquinone, CHEMBL106562, DTXSID1062338, 2-Methoxy-(1,4)Naphthoquinone, UNII-39020BUT1D, MFCD00019539, 2-ethoxy-1,4-aphthoquinone, MLS002472995, SCHEMBL571061, DTXCID7036878, BDBM24775, OBGBGHKYJAOXRR-UHFFFAOYSA-, 2-methoxy-naphthalene-1,4-dione, HMS1607J05, 2-methoxy-1,4-naphthoquinone, 2, CAA34882, HY-N7116, NSC31530, s3661, 2-Methoxy-1,4-naphthoquinone, 98%, AKOS001588285, CCG-214807, NCGC00247463-01, AS-61144, SMR000112464, DB-046160, CS-0030693, NS00094643, A12313, EN300-332507, Q27137861, InChI=1/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3, 627-454-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=CC=O)ccC6=O))cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q4U254, P14902, Q16236, Q96QE3, Q9UNA4, O89049, P39748, Q9Y253, P84022, O75496, Q9HC16, P43220, Q77YF9, P01215, Q9NUW8, O75874, Q13148, O94782, Q03431, P9WPJ7, P9WPJ9, P00918, P30304, P30305, Q7BGE6, Q8WTS6 |
| Iupac Name | 2-methoxynaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1078, NPT3060, NPT911 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBGBGHKYJAOXRR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.035 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.484 |
| Synonyms | 2-methoxy-1,4-naphthoquinone, 2-methoxy-1,4-napthoquinone, 2-methoxy-14-naphthoquinone |
| Esol Class | Soluble |
| Functional Groups | COC1=CC(=O)ccC1=O |
| Compound Name | 2-Methoxy-1,4-Naphthoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.108371257142857 |
| Inchi | InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3 |
| Smiles | COC1=CC(=O)C2=CC=CC=C2C1=O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all