4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile

C9H7ClN2O — CID 89211442

IUPAC4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(Cl)cc(CCC=O)n1
InChIInChI=1S/C9H7ClN2O/c10-7-4-8(2-1-3-13)12-9(5-7)6-11/h3-5H,1-2H2
InChIKeyOFZHWHULHJAYMJ-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.74
Rot. Bonds3

About 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile

4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile (PubChem CID 89211442) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile
PubChem CID89211442
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(Cl)cc(CCC=O)n1
InChIInChI=1S/C9H7ClN2O/c10-7-4-8(2-1-3-13)12-9(5-7)6-11/h3-5H,1-2H2
InChIKeyOFZHWHULHJAYMJ-UHFFFAOYSA-N
XLogP1.74
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate
CID 68907838
4-(3-methyl-5-sulfanylphenyl)-6-(3-oxopropyl)pyrimidine-2-carbonitrile
CID 89152445
6-butyl-2-propan-2-ylpyrimidine-4-carbonitrile;6-chloro-2-propan-2-ylpyrimidine-4-carbonitrile
CID 176993520
6-(2,4,6-trichlorophenyl)pyridine-2-carbonitrile
CID 134636792
4-chloro-6-(difluoromethyl)-5-formylpyridine-2-carbonitrile
CID 118816705
(2-chloro-6-cyano-4-pyridinyl) hypofluorite
CID 175631106
6,8-dichloro-4-methylquinoline-2-carbonitrile
CID 82573278
4-(difluoromethyl)-6-(hydroxymethyl)pyridine-2-carbonitrile
CID 130096001
3-chloro-6-(2-oxoethyl)pyrazine-2-carbonitrile
CID 86647969
4-bromo-6-cyanopyridine-2-carbonyl chloride
CID 118806122
4-(cyanomethyl)pyridine-2,6-dicarbonitrile
CID 166913297
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile?
The IUPAC name of 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile (CID 89211442) is 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile is N#Cc1cc(Cl)cc(CCC=O)n1.
What is the InChIKey of 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile?
The InChIKey is OFZHWHULHJAYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c10-7-4-8(2-1-3-13)12-9(5-7)6-11/h3-5H,1-2H2.
What are the key properties of 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile?
4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile has a molecular weight of 194.62 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-oxopropyl)pyridine-2-carbonitrile is sourced from PubChem (CID 89211442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).