2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile

C13H14ClN3O — CID 102699503

IUPAC2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
SMILESCOC(C)Cn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C13H14ClN3O/c1-9(18-2)8-17-11-5-3-4-10(7-15)13(11)16-12(17)6-14/h3-5,9H,6,8H2,1-2H3
InChIKeyRWYZADNRGBUXDR-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.68
Rot. Bonds4

About 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile (PubChem CID 102699503) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
PubChem CID102699503
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile
SMILESCOC(C)Cn1c(CCl)nc2c(C#N)cccc21
InChIInChI=1S/C13H14ClN3O/c1-9(18-2)8-17-11-5-3-4-10(7-15)13(11)16-12(17)6-14/h3-5,9H,6,8H2,1-2H3
InChIKeyRWYZADNRGBUXDR-UHFFFAOYSA-N
XLogP2.68
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.68
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-(chloromethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole-4-carbonitrile
CID 102906962
2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(2-methoxypropyl)-4-methylsulfonylbenzimidazole
CID 102699464
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719787
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153
2-(chloromethyl)-1-[2-(dimethylamino)-2-methylpropyl]benzimidazole-4-carbonitrile
CID 104719537
2-(chloromethyl)-1-(2,2,3,3-tetrafluoropropyl)benzimidazole-4-carbonitrile
CID 106295026
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-(1-phenylethyl)benzimidazole-4-carbonitrile
CID 104719189

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile (CID 102699503) is 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile is COC(C)Cn1c(CCl)nc2c(C#N)cccc21.
What is the InChIKey of 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile?
The InChIKey is RWYZADNRGBUXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9(18-2)8-17-11-5-3-4-10(7-15)13(11)16-12(17)6-14/h3-5,9H,6,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile has a molecular weight of 263.73 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-methoxypropyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 102699503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).