1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile

C13H7ClN4O — CID 171100950

IUPAC1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2-c1ccc(Cl)nc1
InChIInChI=1S/C13H7ClN4O/c14-12-4-2-9(7-16-12)18-11-3-1-8(6-15)5-10(11)17-13(18)19/h1-5,7H,(H,17,19)
InChIKeyNPXNLXJDEKQWSU-UHFFFAOYSA-N
MW270.68 g/mol
LogP2.24
Rot. Bonds1

About 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile

1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile (PubChem CID 171100950) has the molecular formula C13H7ClN4O and a molecular weight of 270.68 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile
PubChem CID171100950
Molecular FormulaC13H7ClN4O
Molecular Weight270.68 g/mol
Exact Mass270.03
IUPAC Name1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)[nH]c(=O)n2-c1ccc(Cl)nc1
InChIInChI=1S/C13H7ClN4O/c14-12-4-2-9(7-16-12)18-11-3-1-8(6-15)5-10(11)17-13(18)19/h1-5,7H,(H,17,19)
InChIKeyNPXNLXJDEKQWSU-UHFFFAOYSA-N
XLogP2.24
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 52.24
H-Bond Donors ≤ 51
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)-2-oxo-3H-benzimidazole-5-carbonitrile?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile (CID 171100950) is 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)[nH]c(=O)n2-c1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
The InChIKey is NPXNLXJDEKQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O/c14-12-4-2-9(7-16-12)18-11-3-1-8(6-15)5-10(11)17-13(18)19/h1-5,7H,(H,17,19).
What are the key properties of 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile?
1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile has a molecular weight of 270.68 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 171100950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).