2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile

C11H8ClN3O — CID 139369544

IUPAC2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile
SMILESCC(=O)C(C#N)Cc1ccc(C#N)c(Cl)n1
InChIInChI=1S/C11H8ClN3O/c1-7(16)9(6-14)4-10-3-2-8(5-13)11(12)15-10/h2-3,9H,4H2,1H3
InChIKeyJTCPBDUNFICUMA-UHFFFAOYSA-N
MW233.66 g/mol
LogP1.88
Rot. Bonds3

About 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile

2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile (PubChem CID 139369544) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile
PubChem CID139369544
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile
SMILESCC(=O)C(C#N)Cc1ccc(C#N)c(Cl)n1
InChIInChI=1S/C11H8ClN3O/c1-7(16)9(6-14)4-10-3-2-8(5-13)11(12)15-10/h2-3,9H,4H2,1H3
InChIKeyJTCPBDUNFICUMA-UHFFFAOYSA-N
XLogP1.88
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
(6-chloro-5-cyano-2-pyridinyl) propanoate
CID 175203357
2-chloro-6-(2-ethylphenyl)pyridine-3-carbonitrile
CID 84703537
2-(2-bromo-3-oxobutyl)-4-chlorobenzonitrile
CID 64917938
5-acetyl-2,6-dichloropyridine-3-carbonitrile
CID 167702733
2-methyl-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 176958466
2-chloro-6-(methylamino)pyridine-3-carbonitrile
CID 119017816
2-chloro-6-ethoxypyridine-3-carbonitrile
CID 14687435
(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate
CID 174986490
6-[amino(ethyl)amino]-2-chloropyridine-3-carbonitrile
CID 131970588
methyl 2-[6-chloro-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134685308
2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile (CID 139369544) is 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile is CC(=O)C(C#N)Cc1ccc(C#N)c(Cl)n1.
What is the InChIKey of 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile?
The InChIKey is JTCPBDUNFICUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c1-7(16)9(6-14)4-10-3-2-8(5-13)11(12)15-10/h2-3,9H,4H2,1H3.
What are the key properties of 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile?
2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile has a molecular weight of 233.66 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile is sourced from PubChem (CID 139369544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).