1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile

C17H13Cl2N3O2 — CID 141385654

IUPAC1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)nc(CO)n2Cc1ccccc1OC(Cl)Cl
InChIInChI=1S/C17H13Cl2N3O2/c18-17(19)24-15-4-2-1-3-12(15)9-22-14-6-5-11(8-20)7-13(14)21-16(22)10-23/h1-7,17,23H,9-10H2
InChIKeyMMICQIQDVXQONL-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.59
Rot. Bonds5

About 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile

1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile (PubChem CID 141385654) has the molecular formula C17H13Cl2N3O2 and a molecular weight of 362.22 g/mol. Its IUPAC name is 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile
PubChem CID141385654
Molecular FormulaC17H13Cl2N3O2
Molecular Weight362.22 g/mol
Exact Mass361.04
IUPAC Name1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)nc(CO)n2Cc1ccccc1OC(Cl)Cl
InChIInChI=1S/C17H13Cl2N3O2/c18-17(19)24-15-4-2-1-3-12(15)9-22-14-6-5-11(8-20)7-13(14)21-16(22)10-23/h1-7,17,23H,9-10H2
InChIKeyMMICQIQDVXQONL-UHFFFAOYSA-N
XLogP3.59
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile (CID 141385654) is 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile is N#Cc1ccc2c(c1)nc(CO)n2Cc1ccccc1OC(Cl)Cl.
What is the InChIKey of 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is MMICQIQDVXQONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2/c18-17(19)24-15-4-2-1-3-12(15)9-22-14-6-5-11(8-20)7-13(14)21-16(22)10-23/h1-7,17,23H,9-10H2.
What are the key properties of 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile?
1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 362.22 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dichloromethoxy)phenyl]methyl]-2-(hydroxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 141385654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).