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

C18H19N3O — CID 2133307

IUPAC3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C18H19N3O/c1-3-4-5-8-13-12(2)14(11-19)17-20-15-9-6-7-10-16(15)21(17)18(13)22/h6-7,9-10,20H,3-5,8H2,1-2H3
InChIKeyMPBQHYPNCVZYKG-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.69
Rot. Bonds4

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

3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 2133307) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID2133307
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O
InChIInChI=1S/C18H19N3O/c1-3-4-5-8-13-12(2)14(11-19)17-20-15-9-6-7-10-16(15)21(17)18(13)22/h6-7,9-10,20H,3-5,8H2,1-2H3
InChIKeyMPBQHYPNCVZYKG-UHFFFAOYSA-N
XLogP3.69
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 2133307) is 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is CCCCCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O.
What is the InChIKey of 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MPBQHYPNCVZYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-3-4-5-8-13-12(2)14(11-19)17-20-15-9-6-7-10-16(15)21(17)18(13)22/h6-7,9-10,20H,3-5,8H2,1-2H3.
What are the key properties of 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-2-pentyl-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 2133307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).