Basic information
- CAS
313960-88-2- Standard SMILES
Cc1ccnc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])c1- InChIKey
NOHFIBCBOKQDIC-UHFFFAOYSA-N- Molecular formula
- C14H11N3O5
- Average molar mass
- 301.25 g/mol
- Monoisotopic mass
- 301.06987046
Names & identifiers
- Preferred name
- 2-[(4-Methylpyridin-2-yl)carbamoyl]-3-nitrobenzoic acid
- IUPAC
- 2-[(4-methyl-2-pyridinyl)carbamoyl]-3-nitrobenzoic acid
Names & synonyms
2-[(4-methylpyridin-2-yl)carbamoyl]-3-nitrobenzoic acidOprea1_310441Oprea1_854157DTXSID901183305MFCD01005033AKOS001604500313960-88-2SR-01000009053SR-01000009053-12-[[(4-Methyl-2-pyridinyl)amino]carbonyl]-3-nitrobenzoic acid
Database identifiers
- CAS
313960-88-2- PubChem CID
- 3887635
- DTXSID
DTXSID901183305
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 450
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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