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

C20H14ClN3O — CID 86598233

IUPAC1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cccc(-c2c(C)c(C#N)c3nc4ccccc4n3c2Cl)c1
InChIInChI=1S/C20H14ClN3O/c1-12-15(11-22)20-23-16-8-3-4-9-17(16)24(20)19(21)18(12)13-6-5-7-14(10-13)25-2/h3-10H,1-2H3
InChIKeyIPSXPDCQZCIJAZ-UHFFFAOYSA-N
MW347.81 g/mol
LogP5.00
Rot. Bonds2

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

1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 86598233) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID86598233
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cccc(-c2c(C)c(C#N)c3nc4ccccc4n3c2Cl)c1
InChIInChI=1S/C20H14ClN3O/c1-12-15(11-22)20-23-16-8-3-4-9-17(16)24(20)19(21)18(12)13-6-5-7-14(10-13)25-2/h3-10H,1-2H3
InChIKeyIPSXPDCQZCIJAZ-UHFFFAOYSA-N
XLogP5.00
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 55.00
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-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 86598233) is 1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is COc1cccc(-c2c(C)c(C#N)c3nc4ccccc4n3c2Cl)c1.
What is the InChIKey of 1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is IPSXPDCQZCIJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c1-12-15(11-22)20-23-16-8-3-4-9-17(16)24(20)19(21)18(12)13-6-5-7-14(10-13)25-2/h3-10H,1-2H3.
What are the key properties of 1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 347.81 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-methoxyphenyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 86598233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).