1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile

C11H6ClN3O — CID 154604138

IUPAC1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile
SMILESN#Cc1ccc(=O)n(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C11H6ClN3O/c12-10-3-2-9(6-14-10)15-7-8(5-13)1-4-11(15)16/h1-4,6-7H
InChIKeyYLFMZKBSKVOJSI-UHFFFAOYSA-N
MW231.64 g/mol
LogP1.76
Rot. Bonds1

About 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile

1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile (PubChem CID 154604138) has the molecular formula C11H6ClN3O and a molecular weight of 231.64 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile
PubChem CID154604138
Molecular FormulaC11H6ClN3O
Molecular Weight231.64 g/mol
Exact Mass231.02
IUPAC Name1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile
SMILESN#Cc1ccc(=O)n(-c2ccc(Cl)nc2)c1
InChIInChI=1S/C11H6ClN3O/c12-10-3-2-9(6-14-10)15-7-8(5-13)1-4-11(15)16/h1-4,6-7H
InChIKeyYLFMZKBSKVOJSI-UHFFFAOYSA-N
XLogP1.76
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile (CID 154604138) is 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile is N#Cc1ccc(=O)n(-c2ccc(Cl)nc2)c1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile?
The InChIKey is YLFMZKBSKVOJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O/c12-10-3-2-9(6-14-10)15-7-8(5-13)1-4-11(15)16/h1-4,6-7H.
What are the key properties of 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile?
1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile has a molecular weight of 231.64 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 154604138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).