5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile

C12H6ClN3O2 — CID 139893416

IUPAC5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1-c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C12H6ClN3O2/c13-10-2-3-11(9(5-10)6-14)8-1-4-12(15-7-8)16(17)18/h1-5,7H
InChIKeyBFLNJTDFLTUIHQ-UHFFFAOYSA-N
MW259.65 g/mol
LogP3.18
Rot. Bonds2

About 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile

5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile (PubChem CID 139893416) has the molecular formula C12H6ClN3O2 and a molecular weight of 259.65 g/mol. Its IUPAC name is 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile
PubChem CID139893416
Molecular FormulaC12H6ClN3O2
Molecular Weight259.65 g/mol
Exact Mass259.01
IUPAC Name5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1-c1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C12H6ClN3O2/c13-10-2-3-11(9(5-10)6-14)8-1-4-12(15-7-8)16(17)18/h1-5,7H
InChIKeyBFLNJTDFLTUIHQ-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'}

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Related Compounds

2-(6-methyl-3-pyridinyl)-5-nitrobenzonitrile
CID 170434271
5-bromo-2-nitropyridine-4-carbonitrile
CID 130822879
2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
CID 171663264
2-(4-hydroxyphenyl)-5-nitrobenzonitrile
CID 23508482
2-[4-(3-chlorophenyl)-3-cyanophenyl]pyridine-4-carboxylic acid
CID 125493551
5-(2-chloro-6-fluorophenyl)-2-nitropyridine
CID 165487980
5-[4-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-nitropyridine
CID 151637109
4-(2-chloropyrimidin-5-yl)-3-nitrobenzonitrile
CID 169489135
2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile
CID 88832821
5-methyl-2-nitropyridine-4-carbonitrile
CID 130882293
2-chloro-5-(2,5-dichlorophenyl)pyridine-3-carbonitrile
CID 133094822
6-fluoro-3-(6-nitro-3-pyridinyl)-1H-indole
CID 144902248

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile?
The IUPAC name of 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile (CID 139893416) is 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile?
The canonical SMILES for 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile is N#Cc1cc(Cl)ccc1-c1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile?
The InChIKey is BFLNJTDFLTUIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O2/c13-10-2-3-11(9(5-10)6-14)8-1-4-12(15-7-8)16(17)18/h1-5,7H.
What are the key properties of 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile?
5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile 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 5-chloro-2-(6-nitro-3-pyridinyl)benzonitrile is sourced from PubChem (CID 139893416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).