2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile

C15H16ClN3O2 — CID 104763521

IUPAC2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile
SMILESCOC1(Cn2c(CCl)nc3ccc(C#N)cc32)CCOC1
InChIInChI=1S/C15H16ClN3O2/c1-20-15(4-5-21-10-15)9-19-13-6-11(8-17)2-3-12(13)18-14(19)7-16/h2-3,6H,4-5,7,9-10H2,1H3
InChIKeyXFIUEESCEGRSBV-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.45
Rot. Bonds4

About 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile

2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile (PubChem CID 104763521) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile
PubChem CID104763521
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC Name2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile
SMILESCOC1(Cn2c(CCl)nc3ccc(C#N)cc32)CCOC1
InChIInChI=1S/C15H16ClN3O2/c1-20-15(4-5-21-10-15)9-19-13-6-11(8-17)2-3-12(13)18-14(19)7-16/h2-3,6H,4-5,7,9-10H2,1H3
InChIKeyXFIUEESCEGRSBV-UHFFFAOYSA-N
XLogP2.45
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 106004953
2-(2-chloroethyl)-3-[(3-methoxyoxolan-3-yl)methyl]-6-methylimidazo[4,5-b]pyridine
CID 104763586
1-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzimidazol-5-amine
CID 104765910
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292
6-bromo-2-(2-chloroethyl)-3-[(3-methoxyoxolan-3-yl)methyl]imidazo[4,5-b]pyridine
CID 104763579
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile
CID 104715836
N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide
CID 104715458
2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 107297311
2-(2-chloroethyl)-3-(2-ethoxy-2-methylpropyl)benzimidazole-5-carbonitrile
CID 114943412

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile (CID 104763521) is 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile is COC1(Cn2c(CCl)nc3ccc(C#N)cc32)CCOC1.
What is the InChIKey of 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is XFIUEESCEGRSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-20-15(4-5-21-10-15)9-19-13-6-11(8-17)2-3-12(13)18-14(19)7-16/h2-3,6H,4-5,7,9-10H2,1H3.
What are the key properties of 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile?
2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 305.76 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[(3-methoxyoxolan-3-yl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104763521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).