1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile

C14H13N3O — CID 116921557

IUPAC1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile
SMILESCn1cnc2cc(C(=O)C3(C#N)CCC3)ccc21
InChIInChI=1S/C14H13N3O/c1-17-9-16-11-7-10(3-4-12(11)17)13(18)14(8-15)5-2-6-14/h3-4,7,9H,2,5-6H2,1H3
InChIKeyQGEIXTZNMVIJCY-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.45
Rot. Bonds2

About 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile

1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile (PubChem CID 116921557) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile
PubChem CID116921557
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile
SMILESCn1cnc2cc(C(=O)C3(C#N)CCC3)ccc21
InChIInChI=1S/C14H13N3O/c1-17-9-16-11-7-10(3-4-12(11)17)13(18)14(8-15)5-2-6-14/h3-4,7,9H,2,5-6H2,1H3
InChIKeyQGEIXTZNMVIJCY-UHFFFAOYSA-N
XLogP2.45
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile (CID 116921557) is 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile is Cn1cnc2cc(C(=O)C3(C#N)CCC3)ccc21.
What is the InChIKey of 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile?
The InChIKey is QGEIXTZNMVIJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-17-9-16-11-7-10(3-4-12(11)17)13(18)14(8-15)5-2-6-14/h3-4,7,9H,2,5-6H2,1H3.
What are the key properties of 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile?
1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116921557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).