Isobutyl nitrite
PubChem CID: 10958
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| Compound Synonyms | ISOBUTYL NITRITE, 542-56-3, Isobutylnitrite, 2-methylpropyl nitrite, Nitrous acid, 2-methylpropyl ester, Nitrous acid, isobutyl ester, Isobutylnitrit, nitrous acid 2-methylpropyl ester, NCI-C61052, CCRIS 1099, GW9WAB6QOM, HSDB 4368, iso-butyl nitrite, EINECS 208-819-7, BRN 1699518, DTXSID3020750, IBN, CHEBI:46643, (CH3)2CHCH2ONO, DTXCID70750, ISOBUTYL NITRITE [MI], ISOBUTYL NITRITE [HSDB], ISOBUTYL NITRITE [IARC], ISOBUTYL NITRITE [MART.], 4-01-00-01595 (Beilstein Handbook Reference), Blackjack, ISOBUTYL NITRITE (IARC), ISOBUTYL NITRITE (MART.), CAS-542-56-3, UNII-GW9WAB6QOM, i-butylnitrite, isobutyl nitrile, MFCD00002056, Isobutyl nitrite, 95%, Nitrous acid isobutyl ester, SCHEMBL190439, 2-methyl-1-nitrosooxy-propane, CHEMBL1526886, Nitrous acid, 2methylpropyl ester, Tox21_202411, Tox21_302863, AKOS015915458, 2-methylpropyl nitrite, isobutyl nitrite, FI63271, NCGC00091558-01, NCGC00091558-02, NCGC00256551-01, NCGC00259960-01, LS-13005, isobutyl nitrite (, A-methylpropyl nitrite), I0528, NS00021203, EN300-120670, Isobutyl nitrite stab. with potassium carbonate, A830069, Q1151479, 208-819-7 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 53.7 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P37231, Q16236, P51449, Q03181 |
| Iupac Name | 2-methylpropyl nitrite |
| Prediction Hob | 1.0 |
| Target Id | NPT94 |
| Xlogp | 1.4 |
| Molecular Formula | C4H9NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APNSGVMLAYLYCT-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.492 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.975 |
| Compound Name | Isobutyl nitrite |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 103.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 103.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 103.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1444502 |
| Inchi | InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3 |
| Smiles | CC(C)CON=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all