2-(2-Nitroethyl)benzoic acid
Basic information
- CAS
115912-92-0- Standard SMILES
O=C(O)c1ccccc1CC[N+](=O)[O-]- InChIKey
YDKWDBCIPCCQBA-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- 2-(2-Nitroethyl)benzoic acid
- IUPAC
- 2-(2-nitroethyl)benzoic acid
- English name
- 1-(2-Carboxyphenyl)-2-nitroethane
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
2-(2-nitroethyl)benzoic acid115912-92-01-(2-CARBOXYPHENYL)-2-NITROETHANESCHEMBL6138825DTXSID60557545Benzoic acid, 2-(2-nitroethyl)-AKOS006272685FC66733
Database identifiers
- CAS
115912-92-0- PubChem CID
- 14220199
- DTXSID
DTXSID60557545
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
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Compound notes
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