2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile

C13H14ClN3 — CID 104719167

IUPAC2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C(C)C
InChIInChI=1S/C13H14ClN3/c1-8(2)17-11-6-4-5-10(7-15)12(11)16-13(17)9(3)14/h4-6,8-9H,1-3H3
InChIKeyQNZACWQKLYJXMP-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.79
Rot. Bonds2

About 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile (PubChem CID 104719167) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
PubChem CID104719167
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1C(C)C
InChIInChI=1S/C13H14ClN3/c1-8(2)17-11-6-4-5-10(7-15)12(11)16-13(17)9(3)14/h4-6,8-9H,1-3H3
InChIKeyQNZACWQKLYJXMP-UHFFFAOYSA-N
XLogP3.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924
2-(1-chloroethyl)-1-[1-(furan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719392
2-(1-chloroethyl)-1-(1-methoxybutan-2-yl)benzimidazole-4-carbonitrile
CID 104719749
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-(2-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719293
2-(1-chloroethyl)-1-(3-fluorophenyl)benzimidazole-4-carbonitrile
CID 104719265
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 114548704
2-(1-chloroethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-4-carbonitrile
CID 106259225
2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719835

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile (CID 104719167) is 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1C(C)C.
What is the InChIKey of 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile?
The InChIKey is QNZACWQKLYJXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c1-8(2)17-11-6-4-5-10(7-15)12(11)16-13(17)9(3)14/h4-6,8-9H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile has a molecular weight of 247.73 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile is sourced from PubChem (CID 104719167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).