2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile

C16H18ClN3O — CID 104719566

IUPAC2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1CC1CCCOC1
InChIInChI=1S/C16H18ClN3O/c1-11(17)16-19-15-13(8-18)5-2-6-14(15)20(16)9-12-4-3-7-21-10-12/h2,5-6,11-12H,3-4,7,9-10H2,1H3
InChIKeyJYXLRZJGDPHTOE-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.63
Rot. Bonds3

About 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile

2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile (PubChem CID 104719566) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
PubChem CID104719566
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile
SMILESCC(Cl)c1nc2c(C#N)cccc2n1CC1CCCOC1
InChIInChI=1S/C16H18ClN3O/c1-11(17)16-19-15-13(8-18)5-2-6-14(15)20(16)9-12-4-3-7-21-10-12/h2,5-6,11-12H,3-4,7,9-10H2,1H3
InChIKeyJYXLRZJGDPHTOE-UHFFFAOYSA-N
XLogP3.63
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.63
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-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715623
2-amino-1-(oxolan-3-ylmethyl)benzimidazole-4-carbonitrile
CID 113445020
2-(1-chloroethyl)-1-(cyclopentylmethyl)-4-fluorobenzimidazole
CID 60790255
2-(1-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63712999
2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136315
2-(1-chloroethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719167
2-(1-chloroethyl)-1-(2-methylcyclopropyl)benzimidazole-4-carbonitrile
CID 104719632
2-(1-chloroethyl)-1-[(4-methylthiophen-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719835
3-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278756
2-(1-chloroethyl)-7-methyl-3-(oxolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 79293889
2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 43667459
2-(1-chloroethyl)-1-(1-methylsulfanylpropan-2-yl)benzimidazole-4-carbonitrile
CID 113472924

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile (CID 104719566) is 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile is CC(Cl)c1nc2c(C#N)cccc2n1CC1CCCOC1.
What is the InChIKey of 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile?
The InChIKey is JYXLRZJGDPHTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(17)16-19-15-13(8-18)5-2-6-14(15)20(16)9-12-4-3-7-21-10-12/h2,5-6,11-12H,3-4,7,9-10H2,1H3.
What are the key properties of 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile?
2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile has a molecular weight of 303.79 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(oxan-3-ylmethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).