2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile

C14H16ClN3O — CID 102699466

IUPAC2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
SMILESCOC(C)Cn1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C14H16ClN3O/c1-9(19-3)8-18-13-6-11(7-16)4-5-12(13)17-14(18)10(2)15/h4-6,9-10H,8H2,1-3H3
InChIKeyLAFKVIPPPHWUNB-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.24
Rot. Bonds4

About 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile (PubChem CID 102699466) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
PubChem CID102699466
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile
SMILESCOC(C)Cn1c(C(C)Cl)nc2ccc(C#N)cc21
InChIInChI=1S/C14H16ClN3O/c1-9(19-3)8-18-13-6-11(7-16)4-5-12(13)17-14(18)10(2)15/h4-6,9-10H,8H2,1-3H3
InChIKeyLAFKVIPPPHWUNB-UHFFFAOYSA-N
XLogP3.24
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
3-butyl-2-(1-chloroethyl)benzimidazole-5-carbonitrile
CID 113444555
2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715308
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-(1-chloroethyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715583
2-(1-chloroethyl)-3-[(4-methylthiophen-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715892
2-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
2-(1-chloroethyl)-3-(3-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 106330378
2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715623
2-amino-3-(2-ethoxypropyl)benzimidazole-5-carbonitrile
CID 113477805
2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
CID 104715383

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile (CID 102699466) is 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile is COC(C)Cn1c(C(C)Cl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile?
The InChIKey is LAFKVIPPPHWUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9(19-3)8-18-13-6-11(7-16)4-5-12(13)17-14(18)10(2)15/h4-6,9-10H,8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile has a molecular weight of 277.76 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(2-methoxypropyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 102699466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).