2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile

C12H11ClN2O2 — CID 139893481

IUPAC2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile
SMILESCC(=O)CCC(C#N)C(=O)c1cccnc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-8(16)4-5-9(7-14)11(17)10-3-2-6-15-12(10)13/h2-3,6,9H,4-5H2,1H3
InChIKeyRMVZCNXZVLYXBN-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.43
Rot. Bonds5

About 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile

2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile (PubChem CID 139893481) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile.

Molecular Properties

Compound Name2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile
PubChem CID139893481
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile
SMILESCC(=O)CCC(C#N)C(=O)c1cccnc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-8(16)4-5-9(7-14)11(17)10-3-2-6-15-12(10)13/h2-3,6,9H,4-5H2,1H3
InChIKeyRMVZCNXZVLYXBN-UHFFFAOYSA-N
XLogP2.43
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.43
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'}

Analyze 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile?
The IUPAC name of 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile (CID 139893481) is 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile.
What is the SMILES notation for 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile?
The canonical SMILES for 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile is CC(=O)CCC(C#N)C(=O)c1cccnc1Cl.
What is the InChIKey of 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile?
The InChIKey is RMVZCNXZVLYXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8(16)4-5-9(7-14)11(17)10-3-2-6-15-12(10)13/h2-3,6,9H,4-5H2,1H3.
What are the key properties of 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile?
2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile has a molecular weight of 250.69 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyridine-3-carbonyl)-5-oxohexanenitrile is sourced from PubChem (CID 139893481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).