1-prop-2-ynylbenzimidazole-5-carbonitrile

C11H7N3 — CID 134298627

IUPAC1-prop-2-ynylbenzimidazole-5-carbonitrile
SMILESC#CCn1cnc2cc(C#N)ccc21
InChIInChI=1S/C11H7N3/c1-2-5-14-8-13-10-6-9(7-12)3-4-11(10)14/h1,3-4,6,8H,5H2
InChIKeyBZLGOFUYGHOGOS-UHFFFAOYSA-N
MW181.20 g/mol
LogP1.54
Rot. Bonds1

About 1-prop-2-ynylbenzimidazole-5-carbonitrile

1-prop-2-ynylbenzimidazole-5-carbonitrile (PubChem CID 134298627) has the molecular formula C11H7N3 and a molecular weight of 181.20 g/mol. Its IUPAC name is 1-prop-2-ynylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-prop-2-ynylbenzimidazole-5-carbonitrile
PubChem CID134298627
Molecular FormulaC11H7N3
Molecular Weight181.20 g/mol
Exact Mass181.06
IUPAC Name1-prop-2-ynylbenzimidazole-5-carbonitrile
SMILESC#CCn1cnc2cc(C#N)ccc21
InChIInChI=1S/C11H7N3/c1-2-5-14-8-13-10-6-9(7-12)3-4-11(10)14/h1,3-4,6,8H,5H2
InChIKeyBZLGOFUYGHOGOS-UHFFFAOYSA-N
XLogP1.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 142258213
1-ethylbenzimidazole-5-carbonitrile;1-methylbenzimidazole-5-carbonitrile
CID 67607206
1-prop-2-ynyl-5-(trifluoromethyl)benzimidazole
CID 134298689
methyl 2-(5-cyanobenzimidazol-1-yl)acetate
CID 10798711
3-(3-chloropropyl)benzimidazole-5-carbonitrile
CID 118386855
1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
CID 155195380
3-(4-hydroxybutyl)benzimidazole-5-carbonitrile
CID 58655947
1-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]ethyl]benzimidazole-5-carbonitrile
CID 57176462
1-(2,6-difluorophenyl)benzimidazole-5-carbonitrile
CID 171652040
1-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile;3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carbonitrile
CID 167617732
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691
3-(5-methylbenzimidazol-1-yl)propanenitrile
CID 45078513

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-ynylbenzimidazole-5-carbonitrile?
The IUPAC name of 1-prop-2-ynylbenzimidazole-5-carbonitrile (CID 134298627) is 1-prop-2-ynylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 1-prop-2-ynylbenzimidazole-5-carbonitrile?
The canonical SMILES for 1-prop-2-ynylbenzimidazole-5-carbonitrile is C#CCn1cnc2cc(C#N)ccc21.
What is the InChIKey of 1-prop-2-ynylbenzimidazole-5-carbonitrile?
The InChIKey is BZLGOFUYGHOGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3/c1-2-5-14-8-13-10-6-9(7-12)3-4-11(10)14/h1,3-4,6,8H,5H2.
What are the key properties of 1-prop-2-ynylbenzimidazole-5-carbonitrile?
1-prop-2-ynylbenzimidazole-5-carbonitrile has a molecular weight of 181.20 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-ynylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 134298627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).