4-nitro-2-(pyridine-4-carbonylamino)benzoic acid

C13H9N3O5 — CID 63111000

IUPAC4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)c1ccncc1
InChIInChI=1S/C13H9N3O5/c17-12(8-3-5-14-6-4-8)15-11-7-9(16(20)21)1-2-10(11)13(18)19/h1-7H,(H,15,17)(H,18,19)
InChIKeySALCJESMDGGXLC-UHFFFAOYSA-N
MW287.23 g/mol
LogP1.94
Rot. Bonds4

About 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid

4-nitro-2-(pyridine-4-carbonylamino)benzoic acid (PubChem CID 63111000) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
PubChem CID63111000
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)c1ccncc1
InChIInChI=1S/C13H9N3O5/c17-12(8-3-5-14-6-4-8)15-11-7-9(16(20)21)1-2-10(11)13(18)19/h1-7H,(H,15,17)(H,18,19)
InChIKeySALCJESMDGGXLC-UHFFFAOYSA-N
XLogP1.94
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetyl-5-nitrophenyl)benzamide
CID 154214171
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
5-nitro-2-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921366
4-nitro-2-(thiadiazole-4-carbonylamino)benzoic acid
CID 65214660
2-benzamido-4-(4-nitrophenoxy)benzoic acid
CID 67343170
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]-4-nitrobenzoic acid
CID 65199661
5-hydroxy-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 4982404
2-[(3-methylthiophene-2-carbonyl)amino]-4-nitrobenzoic acid
CID 63110771
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
2-(cyclopentanecarbonylamino)-4-nitrobenzoic acid
CID 63110863
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid (CID 63111000) is 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid is O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)c1ccncc1.
What is the InChIKey of 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid?
The InChIKey is SALCJESMDGGXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-12(8-3-5-14-6-4-8)15-11-7-9(16(20)21)1-2-10(11)13(18)19/h1-7H,(H,15,17)(H,18,19).
What are the key properties of 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid?
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid has a molecular weight of 287.23 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(pyridine-4-carbonylamino)benzoic acid is sourced from PubChem (CID 63111000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).