2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile

C16H11BrClN3 — CID 107941809

IUPAC2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(-c2cc(Cl)cc(Br)c2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H11BrClN3/c1-2-21-15-4-3-10(9-19)5-14(15)20-16(21)11-6-12(17)8-13(18)7-11/h3-8H,2H2,1H3
InChIKeyKCABRNLXCPIFEL-UHFFFAOYSA-N
MW360.64 g/mol
LogP5.01
Rot. Bonds2

About 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile

2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile (PubChem CID 107941809) has the molecular formula C16H11BrClN3 and a molecular weight of 360.64 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile
PubChem CID107941809
Molecular FormulaC16H11BrClN3
Molecular Weight360.64 g/mol
Exact Mass358.98
IUPAC Name2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile
SMILESCCn1c(-c2cc(Cl)cc(Br)c2)nc2cc(C#N)ccc21
InChIInChI=1S/C16H11BrClN3/c1-2-21-15-4-3-10(9-19)5-14(15)20-16(21)11-6-12(17)8-13(18)7-11/h3-8H,2H2,1H3
InChIKeyKCABRNLXCPIFEL-UHFFFAOYSA-N
XLogP5.01
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-5-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile
CID 81315845
2-(3-bromo-5-chlorophenyl)-1-methylbenzimidazole-5-carbonitrile
CID 107941806
2-(3-bromophenyl)-1-ethylbenzimidazole-5-carbonitrile
CID 65040395
2-(3,5-difluorophenyl)-1-ethylbenzimidazole-5-carbonitrile
CID 65040108
1-ethyl-2-pyridin-4-ylbenzimidazole-5-carbonitrile
CID 65034992
1-ethyl-2-pyrimidin-5-ylbenzimidazole-5-carbonitrile
CID 102922935
2-(5-bromo-2-methylphenyl)-1-ethylbenzimidazole-5-carbonitrile
CID 65309133
2-(5-chloro-2-fluorophenyl)-1-ethylbenzimidazole-5-carbonitrile
CID 65040586
1-ethyl-2-(5-fluoro-3-pyridinyl)benzimidazole-5-carbonitrile
CID 104786689
1-ethyl-2-pyridin-2-ylbenzimidazole-5-carbonitrile
CID 65040158
2-(4-methylphenyl)-1-propylbenzimidazole-5-carbonitrile
CID 65040444
1-ethyl-2-(thiadiazol-4-yl)benzimidazole-5-carbonitrile
CID 65215977

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile (CID 107941809) is 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile is CCn1c(-c2cc(Cl)cc(Br)c2)nc2cc(C#N)ccc21.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile?
The InChIKey is KCABRNLXCPIFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3/c1-2-21-15-4-3-10(9-19)5-14(15)20-16(21)11-6-12(17)8-13(18)7-11/h3-8H,2H2,1H3.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile?
2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile has a molecular weight of 360.64 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-1-ethylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 107941809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).