N-benzoyl-3-nitropyridine-4-carboxamide

C13H9N3O4 — CID 21405313

IUPACN-benzoyl-3-nitropyridine-4-carboxamide
SMILESO=C(NC(=O)c1ccncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H9N3O4/c17-12(9-4-2-1-3-5-9)15-13(18)10-6-7-14-8-11(10)16(19)20/h1-8H,(H,15,17,18)
InChIKeyAGIJQCMBBSOWEZ-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.56
Rot. Bonds3

About N-benzoyl-3-nitropyridine-4-carboxamide

N-benzoyl-3-nitropyridine-4-carboxamide (PubChem CID 21405313) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is N-benzoyl-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound NameN-benzoyl-3-nitropyridine-4-carboxamide
PubChem CID21405313
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC NameN-benzoyl-3-nitropyridine-4-carboxamide
SMILESO=C(NC(=O)c1ccncc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H9N3O4/c17-12(9-4-2-1-3-5-9)15-13(18)10-6-7-14-8-11(10)16(19)20/h1-8H,(H,15,17,18)
InChIKeyAGIJQCMBBSOWEZ-UHFFFAOYSA-N
XLogP1.56
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.56
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylbenzoyl)-3-nitropyridine-4-carboxamide
CID 54125573
N-(2-hydroxy-2-methylpropyl)-3-nitropyridine-4-carboxamide
CID 70098140
2-[(3-nitro-4-pyridinyl)amino]-1-phenylethanone
CID 91754130
N-[3-[(2-nitrobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39679512
2-nitro-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 5154490
N-benzoyl-5-nitropyridine-2-carboxamide
CID 21405378
2-nitro-N-(pyridin-3-ylcarbamothioyl)benzamide
CID 883119
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
(3-nitro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 91664716

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-3-nitropyridine-4-carboxamide?
The IUPAC name of N-benzoyl-3-nitropyridine-4-carboxamide (CID 21405313) is N-benzoyl-3-nitropyridine-4-carboxamide.
What is the SMILES notation for N-benzoyl-3-nitropyridine-4-carboxamide?
The canonical SMILES for N-benzoyl-3-nitropyridine-4-carboxamide is O=C(NC(=O)c1ccncc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of N-benzoyl-3-nitropyridine-4-carboxamide?
The InChIKey is AGIJQCMBBSOWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c17-12(9-4-2-1-3-5-9)15-13(18)10-6-7-14-8-11(10)16(19)20/h1-8H,(H,15,17,18).
What are the key properties of N-benzoyl-3-nitropyridine-4-carboxamide?
N-benzoyl-3-nitropyridine-4-carboxamide has a molecular weight of 271.23 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 21405313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).