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

C13H9N3O5 — CID 60846267

IUPAC3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O5/c17-12(8-3-5-14-6-4-8)15-10-2-1-9(13(18)19)7-11(10)16(20)21/h1-7H,(H,15,17)(H,18,19)
InChIKeyYKZUDGKWIWIXLA-UHFFFAOYSA-N
MW287.23 g/mol
LogP1.94
Rot. Bonds4

About 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid

3-nitro-4-(pyridine-4-carbonylamino)benzoic acid (PubChem CID 60846267) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
PubChem CID60846267
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccncc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O5/c17-12(8-3-5-14-6-4-8)15-10-2-1-9(13(18)19)7-11(10)16(20)21/h1-7H,(H,15,17)(H,18,19)
InChIKeyYKZUDGKWIWIXLA-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

3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 60846126
4-(furan-3-carbonylamino)-3-nitrobenzoic acid
CID 60844724
3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63021820
3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid
CID 60846112
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
4-chloro-3-(pyridine-4-carbonylamino)benzoic acid
CID 24688561
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid?
The IUPAC name of 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid (CID 60846267) is 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid?
The canonical SMILES for 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2ccncc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid?
The InChIKey is YKZUDGKWIWIXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-12(8-3-5-14-6-4-8)15-10-2-1-9(13(18)19)7-11(10)16(20)21/h1-7H,(H,15,17)(H,18,19).
What are the key properties of 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid?
3-nitro-4-(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 3-nitro-4-(pyridine-4-carbonylamino)benzoic acid is sourced from PubChem (CID 60846267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).