[2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone

C17H12N4O3 — CID 142601709

IUPAC[2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1cccnc1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N4O3/c22-16(12-6-9-18-10-7-12)15-5-2-8-19-17(15)20-13-3-1-4-14(11-13)21(23)24/h1-11H,(H,19,20)
InChIKeyLSZHMHCPOQRCSJ-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.36
Rot. Bonds5

About [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone

[2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone (PubChem CID 142601709) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone
PubChem CID142601709
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Name[2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)c1cccnc1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N4O3/c22-16(12-6-9-18-10-7-12)15-5-2-8-19-17(15)20-13-3-1-4-14(11-13)21(23)24/h1-11H,(H,19,20)
InChIKeyLSZHMHCPOQRCSJ-UHFFFAOYSA-N
XLogP3.36
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(3-nitroanilino)pyridine-3-carboxamide
CID 901913
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
N-[3-(3-nitrophenyl)phenyl]pyridine-4-carboxamide
CID 110444896
2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 926631
1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
1-(3-chloro-2-pyridinyl)-2-(3-nitrophenyl)hydrazine
CID 141429505
N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22532417
(4-methoxyphenyl)-[3-[(3-nitro-2-pyridinyl)amino]phenyl]methanone
CID 22724521
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone?
The IUPAC name of [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone (CID 142601709) is [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone is O=C(c1ccncc1)c1cccnc1Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone?
The InChIKey is LSZHMHCPOQRCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c22-16(12-6-9-18-10-7-12)15-5-2-8-19-17(15)20-13-3-1-4-14(11-13)21(23)24/h1-11H,(H,19,20).
What are the key properties of [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone?
[2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone has a molecular weight of 320.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-3-pyridinyl]-pyridin-4-ylmethanone is sourced from PubChem (CID 142601709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).