2-heptan-3-yl-1H-benzimidazole-4-carbonitrile

C15H19N3 — CID 113445156

IUPAC2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
SMILESCCCCC(CC)c1nc2c(C#N)cccc2[nH]1
InChIInChI=1S/C15H19N3/c1-3-5-7-11(4-2)15-17-13-9-6-8-12(10-16)14(13)18-15/h6,8-9,11H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyLAJWTWPBSNYGBT-UHFFFAOYSA-N
MW241.34 g/mol
LogP4.12
Rot. Bonds5

About 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile

2-heptan-3-yl-1H-benzimidazole-4-carbonitrile (PubChem CID 113445156) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
PubChem CID113445156
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-heptan-3-yl-1H-benzimidazole-4-carbonitrile
SMILESCCCCC(CC)c1nc2c(C#N)cccc2[nH]1
InChIInChI=1S/C15H19N3/c1-3-5-7-11(4-2)15-17-13-9-6-8-12(10-16)14(13)18-15/h6,8-9,11H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyLAJWTWPBSNYGBT-UHFFFAOYSA-N
XLogP4.12
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile (CID 113445156) is 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile is CCCCC(CC)c1nc2c(C#N)cccc2[nH]1.
What is the InChIKey of 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile?
The InChIKey is LAJWTWPBSNYGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-3-5-7-11(4-2)15-17-13-9-6-8-12(10-16)14(13)18-15/h6,8-9,11H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile?
2-heptan-3-yl-1H-benzimidazole-4-carbonitrile has a molecular weight of 241.34 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 113445156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).