4-(1H-Imidazol-1-YL)-3-nitrobenzoic acid
Basic information
- CAS
167626-67-7- Standard SMILES
O=C(O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1- InChIKey
FLYKERXELOIGQB-UHFFFAOYSA-N- Molecular formula
- C10H7N3O4
- Average molar mass
- 233.18 g/mol
- Monoisotopic mass
- 233.04365571
Names & identifiers
- Preferred name
- 4-(1H-Imidazol-1-YL)-3-nitrobenzoic acid
- IUPAC
- 4-imidazol-1-yl-3-nitrobenzoic acid
- English name
- 4-(1H-imidazol-1-yl)-3-nitrobenzoic Acid
- Molecular formula
- C10H7N3O4
- Molecular weight
- 233.18
Names & synonyms
167626-67-74-(1H-IMIDAZOL-1-YL)-3-NITROBENZOIC ACID4-(1H-imidazol-1-yl)-3-nitrobenzenecarboxylic acid4-(1-Imidazolyl)-3-nitrobenzoic AcidMFCD019359844-imidazol-1-yl-3-nitrobenzoic acidBenzoic acid, 4-(1H-imidazol-1-yl)-3-nitro-4-imidazol-1-yl-3-nitro-benzoic Acid4-imidazolyl-3-nitrobenzoic acidMLS000339525CHEMBL1386039DTXSID50353255
Show more names
Reaxys ID: 22569209
HMS2551G04SGA62667AC7532SBB098058AKOS0010617191G-449SSMR000244140SY004890
Database identifiers
- CAS
167626-67-7- PubChem CID
- 737530
- DTXSID
DTXSID50353255- ChEMBL
CHEMBL1386039
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Boiling point
- 479.5 · 479.5±40.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.96 · 2.96±0.10(Predicted)
- Comptox DTXSID
- 50353255 · DTXSID50353255
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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