1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile

C14H10ClN3 — CID 4000664

IUPAC1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(Cl)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C14H10ClN3/c1-2-9-7-13(15)18-12-6-4-3-5-11(12)17-14(18)10(9)8-16/h3-7H,2H2,1H3
InChIKeyCUUJDAUMFHOCNP-UHFFFAOYSA-N
MW255.71 g/mol
LogP3.57
Rot. Bonds1

About 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4000664) has the molecular formula C14H10ClN3 and a molecular weight of 255.71 g/mol. Its IUPAC name is 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4000664
Molecular FormulaC14H10ClN3
Molecular Weight255.71 g/mol
Exact Mass255.06
IUPAC Name1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(Cl)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C14H10ClN3/c1-2-9-7-13(15)18-12-6-4-3-5-11(12)17-14(18)10(9)8-16/h3-7H,2H2,1H3
InChIKeyCUUJDAUMFHOCNP-UHFFFAOYSA-N
XLogP3.57
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4000664) is 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1cc(Cl)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is CUUJDAUMFHOCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3/c1-2-9-7-13(15)18-12-6-4-3-5-11(12)17-14(18)10(9)8-16/h3-7H,2H2,1H3.
What are the key properties of 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 255.71 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4000664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).