4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile

C12H6ClN3O2 — CID 68947176

IUPAC4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C12H6ClN3O2/c13-12-9(5-14)6-15-7-11(12)8-2-1-3-10(4-8)16(17)18/h1-4,6-7H
InChIKeyNEWFDIRUCINUAG-UHFFFAOYSA-N
MW259.65 g/mol
LogP3.18
Rot. Bonds2

About 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile

4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile (PubChem CID 68947176) has the molecular formula C12H6ClN3O2 and a molecular weight of 259.65 g/mol. Its IUPAC name is 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
PubChem CID68947176
Molecular FormulaC12H6ClN3O2
Molecular Weight259.65 g/mol
Exact Mass259.01
IUPAC Name4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C12H6ClN3O2/c13-12-9(5-14)6-15-7-11(12)8-2-1-3-10(4-8)16(17)18/h1-4,6-7H
InChIKeyNEWFDIRUCINUAG-UHFFFAOYSA-N
XLogP3.18
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-nitrophenyl)pyridine-3,5-dicarbonitrile
CID 141046582
3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile
CID 11097466
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
3-chloro-4-(3-nitrophenyl)pyridazine
CID 174434324
1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
CID 173315914
2-amino-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 16790602
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3,5-dichloro-4-[5-(3-nitrophenyl)tetrazol-2-yl]pyridine
CID 91188964
2-chloro-5-(3-nitrophenyl)pyridine-4-carboxylic acid
CID 53223280
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
2-amino-6-(4-chlorophenyl)-4-(3-nitrophenyl)pyridin-1-ium-3-carbonitrile
CID 7378069

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile?
The IUPAC name of 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile (CID 68947176) is 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile is N#Cc1cncc(-c2cccc([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile?
The InChIKey is NEWFDIRUCINUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O2/c13-12-9(5-14)6-15-7-11(12)8-2-1-3-10(4-8)16(17)18/h1-4,6-7H.
What are the key properties of 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile?
4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile has a molecular weight of 259.65 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 68947176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).