2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

C17H17N3O — CID 2133311

IUPAC2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C17H17N3O/c1-3-4-7-12-11(2)13(10-18)16-19-14-8-5-6-9-15(14)20(16)17(12)21/h5-6,8-9,19H,3-4,7H2,1-2H3
InChIKeyQKRFNJZLDFJRQC-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.30
Rot. Bonds3

About 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile

2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 2133311) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID2133311
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C17H17N3O/c1-3-4-7-12-11(2)13(10-18)16-19-14-8-5-6-9-15(14)20(16)17(12)21/h5-6,8-9,19H,3-4,7H2,1-2H3
InChIKeyQKRFNJZLDFJRQC-UHFFFAOYSA-N
XLogP3.30
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 2133311) is 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O.
What is the InChIKey of 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is QKRFNJZLDFJRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-3-4-7-12-11(2)13(10-18)16-19-14-8-5-6-9-15(14)20(16)17(12)21/h5-6,8-9,19H,3-4,7H2,1-2H3.
What are the key properties of 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 2133311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).