3-Nitrobenzoic acid | SBID = 1035 | Compound |
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | 83.1 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.8 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 122.7 | ||
| Sum Formula: | C7H5NO4 | ||
| M / g/mol: | 167.12 | ||
| Complexity: | 198.0 | ||
| Number of Conformers: | 2.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: 3-Nitrobenzoic acid
- Preferred Abbreviation: 3-Nitrobenzoic acid
- IUPAC Name: 3-nitrobenzoic acid
- CAS: 121-92-6
- CID: 8497
- InChiKey: AFPHTEQTJZKQAQ-UHFFFAOYSA-N
- InChi: InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
- CanoSmiles: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
- IsoSmiles: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
