3-nitro-4-(pyridin-3-ylamino)benzonitrile

C12H8N4O2 — CID 58408467

IUPAC3-nitro-4-(pyridin-3-ylamino)benzonitrile
SMILESN#Cc1ccc(Nc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O2/c13-7-9-3-4-11(12(6-9)16(17)18)15-10-2-1-5-14-8-10/h1-6,8,15H
InChIKeyFIXLXRQEYZQOGP-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.61
Rot. Bonds3

About 3-nitro-4-(pyridin-3-ylamino)benzonitrile

3-nitro-4-(pyridin-3-ylamino)benzonitrile (PubChem CID 58408467) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-nitro-4-(pyridin-3-ylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(pyridin-3-ylamino)benzonitrile
PubChem CID58408467
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name3-nitro-4-(pyridin-3-ylamino)benzonitrile
SMILESN#Cc1ccc(Nc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O2/c13-7-9-3-4-11(12(6-9)16(17)18)15-10-2-1-5-14-8-10/h1-6,8,15H
InChIKeyFIXLXRQEYZQOGP-UHFFFAOYSA-N
XLogP2.61
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.61
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'}

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Related Compounds

3-fluoro-4-(pyridin-3-ylamino)benzonitrile
CID 43657005
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334
N-(5-fluoro-2-nitrophenyl)pyridin-3-amine
CID 58459332
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
3-nitro-4-[[4-(pyridin-3-ylmethoxy)phenyl]methylamino]benzonitrile
CID 60505456
4-nitro-3-(1-pyridin-3-ylethylamino)benzonitrile
CID 104713460
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine
CID 71504070
3-(4-acetyl-2-nitroanilino)benzonitrile
CID 9283379
2-(pyridin-3-ylamino)pyridine-4-carbonitrile
CID 24702433
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
4-[[1-(3,5-dichloro-2-pyridinyl)pyrazol-4-yl]amino]-3-nitrobenzonitrile
CID 133377236

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(pyridin-3-ylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(pyridin-3-ylamino)benzonitrile (CID 58408467) is 3-nitro-4-(pyridin-3-ylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(pyridin-3-ylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(pyridin-3-ylamino)benzonitrile is N#Cc1ccc(Nc2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(pyridin-3-ylamino)benzonitrile?
The InChIKey is FIXLXRQEYZQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c13-7-9-3-4-11(12(6-9)16(17)18)15-10-2-1-5-14-8-10/h1-6,8,15H.
What are the key properties of 3-nitro-4-(pyridin-3-ylamino)benzonitrile?
3-nitro-4-(pyridin-3-ylamino)benzonitrile has a molecular weight of 240.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(pyridin-3-ylamino)benzonitrile is sourced from PubChem (CID 58408467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).