1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C19H13ClN4 — CID 753549

IUPAC1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(Nc2cccc(Cl)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H13ClN4/c1-12-9-18(22-14-6-4-5-13(20)10-14)24-17-8-3-2-7-16(17)23-19(24)15(12)11-21/h2-10,22H,1H3
InChIKeyJIEHRLHVTUUATG-UHFFFAOYSA-N
MW332.79 g/mol
LogP5.06
Rot. Bonds2

About 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 753549) has the molecular formula C19H13ClN4 and a molecular weight of 332.79 g/mol. Its IUPAC name is 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID753549
Molecular FormulaC19H13ClN4
Molecular Weight332.79 g/mol
Exact Mass332.08
IUPAC Name1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(Nc2cccc(Cl)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H13ClN4/c1-12-9-18(22-14-6-4-5-13(20)10-14)24-17-8-3-2-7-16(17)23-19(24)15(12)11-21/h2-10,22H,1H3
InChIKeyJIEHRLHVTUUATG-UHFFFAOYSA-N
XLogP5.06
TPSA53.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.79
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 753549) is 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(Nc2cccc(Cl)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is JIEHRLHVTUUATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4/c1-12-9-18(22-14-6-4-5-13(20)10-14)24-17-8-3-2-7-16(17)23-19(24)15(12)11-21/h2-10,22H,1H3.
What are the key properties of 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 332.79 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 753549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).