2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile

C13H14N4 — CID 104714978

IUPAC2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile
SMILESCC1(C)CC1n1c(N)nc2ccc(C#N)cc21
InChIInChI=1S/C13H14N4/c1-13(2)6-11(13)17-10-5-8(7-14)3-4-9(10)16-12(17)15/h3-5,11H,6H2,1-2H3,(H2,15,16)
InChIKeyJBWCZOVOCMYKSX-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.46
Rot. Bonds1

About 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile

2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile (PubChem CID 104714978) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile
PubChem CID104714978
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile
SMILESCC1(C)CC1n1c(N)nc2ccc(C#N)cc21
InChIInChI=1S/C13H14N4/c1-13(2)6-11(13)17-10-5-8(7-14)3-4-9(10)16-12(17)15/h3-5,11H,6H2,1-2H3,(H2,15,16)
InChIKeyJBWCZOVOCMYKSX-UHFFFAOYSA-N
XLogP2.46
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(1,1-dioxothian-4-yl)benzimidazole-5-carbonitrile
CID 104714851
2-amino-3-(oxan-3-yl)benzimidazole-5-carbonitrile
CID 104715045
2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 104714701
2-(2-amino-6-cyanobenzimidazol-1-yl)-2-methylpropanamide
CID 104714977
2-amino-3-(2-ethoxypropyl)benzimidazole-5-carbonitrile
CID 113477805
2-amino-3-(3-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714790
2-amino-3-(2-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 113444535
2-amino-3-(2-chloro-4-cyanophenyl)benzimidazole-5-carbonitrile
CID 107809125
2-amino-3-(2,4,6-trifluorophenyl)benzimidazole-5-carbonitrile
CID 104715108
2-amino-3-(3-cyclopentylpropyl)benzimidazole-5-carbonitrile
CID 106008067
2-amino-3-(thiolan-2-ylmethyl)benzimidazole-5-carbonitrile
CID 113444546
2-amino-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714757

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile (CID 104714978) is 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile is CC1(C)CC1n1c(N)nc2ccc(C#N)cc21.
What is the InChIKey of 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile?
The InChIKey is JBWCZOVOCMYKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-13(2)6-11(13)17-10-5-8(7-14)3-4-9(10)16-12(17)15/h3-5,11H,6H2,1-2H3,(H2,15,16).
What are the key properties of 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile?
2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2-dimethylcyclopropyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).