1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole

C16H13BrCl2N2 — CID 115471778

IUPAC1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole
SMILESCc1cccc(-n2c(CCCl)nc3ccc(Cl)cc32)c1Br
InChIInChI=1S/C16H13BrCl2N2/c1-10-3-2-4-13(16(10)17)21-14-9-11(19)5-6-12(14)20-15(21)7-8-18/h2-6,9H,7-8H2,1H3
InChIKeySBMDQRMQBPBWAB-UHFFFAOYSA-N
MW384.10 g/mol
LogP5.53
Rot. Bonds3

About 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole

1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole (PubChem CID 115471778) has the molecular formula C16H13BrCl2N2 and a molecular weight of 384.10 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole
PubChem CID115471778
Molecular FormulaC16H13BrCl2N2
Molecular Weight384.10 g/mol
Exact Mass381.96
IUPAC Name1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole
SMILESCc1cccc(-n2c(CCCl)nc3ccc(Cl)cc32)c1Br
InChIInChI=1S/C16H13BrCl2N2/c1-10-3-2-4-13(16(10)17)21-14-9-11(19)5-6-12(14)20-15(21)7-8-18/h2-6,9H,7-8H2,1H3
InChIKeySBMDQRMQBPBWAB-UHFFFAOYSA-N
XLogP5.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.10
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(2-chloroethyl)-1-(2,3-dimethylphenyl)benzimidazole
CID 65344841
5-chloro-2-(2-chloroethyl)-1-(2-methylphenyl)benzimidazole
CID 43667207
1-(2-bromo-5-chlorophenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553755
6-chloro-2-(2-chloroethyl)-1-(3-fluoro-4-methylphenyl)benzimidazole
CID 115470935
1-(4-bromo-2-methylphenyl)-5-chloro-2-(2-chloroethyl)benzimidazole
CID 43666812
5-chloro-2-(2-chloroethyl)-1-(5-chloro-2-methylphenyl)benzimidazole
CID 43666678
2-(2-chloroethyl)-1-(2,4-dichlorophenyl)-7-methylbenzimidazole
CID 115552924
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylphenyl)benzimidazole
CID 103593360
5-chloro-2-(2-chloroethyl)-1-(2-chloro-6-methylphenyl)benzimidazole
CID 66252376
6-bromo-2-(2-chloroethyl)-1-(2,4-dimethylphenyl)benzimidazole
CID 65344743
5-chloro-2-(2-chloroethyl)-1-(3-chloro-2-fluorophenyl)benzimidazole
CID 43667243
2-(2-chloroethyl)-1-(2,5-dichlorophenyl)benzimidazole
CID 43666804

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole (CID 115471778) is 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole is Cc1cccc(-n2c(CCCl)nc3ccc(Cl)cc32)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole?
The InChIKey is SBMDQRMQBPBWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2N2/c1-10-3-2-4-13(16(10)17)21-14-9-11(19)5-6-12(14)20-15(21)7-8-18/h2-6,9H,7-8H2,1H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole?
1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole has a molecular weight of 384.10 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-6-chloro-2-(2-chloroethyl)benzimidazole is sourced from PubChem (CID 115471778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).