Basic information
- CAS
180197-42-6- Standard SMILES
O=C(O)c1ccc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2c1- InChIKey
SFXKPMUEOFVTTG-UHFFFAOYSA-N- Molecular formula
- C14H9N3O4
- Average molar mass
- 283.24 g/mol
- Monoisotopic mass
- 283.05930577
Names & identifiers
- Preferred name
- 2-(3-Nitrophenyl)-1h-benzimidazole-5-carboxylic acid
- IUPAC
- 2-(3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
- English name
- 2-(3-Nitrophenyl)-1H-benzimidazole-5-carboxylic acid
- Molecular formula
- C14H9N3O4
- Molecular weight
- 283.24
Names & synonyms
180197-42-62-(3-nitrophenyl)-1h-benzimidazole-5-carboxylic acidMFCD031311352-(3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid2-(3-Nitrophenyl)-1H-benzo[d]imidazole-6-carboxylic acid1H-Benzimidazole-6-carboxylicacid, 2-(3-nitrophenyl)-2-(3-NITROPHENYL)-1H-1,3-BENZODIAZOLE-5-CARBOXYLIC ACID1H-Benzimidazole-6-carboxylic acid, 2-(3-nitrophenyl)-2-(3-Nitro-phenyl)-3H-benzoimidazole-5-carboxylic acidOprea1_246067Oprea1_673724SCHEMBL8611572
Show more names
2-(3-Nitrophenyl)-1H-1,3-benzodiazole-6-carboxylic acidDTXSID50354065MFCD00406188AKOS001591680AKOS005257220EU-0067044SR-01000106158SR-01000106158-1
Database identifiers
- CAS
180197-42-6- PubChem CID
- 762761
- DTXSID
DTXSID50354065
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 425
Physicochemical properties
- Boiling point
- 601 · 601.0±61.0 °C(Predicted)
- Density
- 1.533 · 1.533±0.06 g/cm3(Predicted)
- pka
- 2.99 · 2.99±0.30(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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