2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile

C15H10BrN3 — CID 104720693

IUPAC2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2[nH]c(Cc3cccc(Br)c3)nc12
InChIInChI=1S/C15H10BrN3/c16-12-5-1-3-10(7-12)8-14-18-13-6-2-4-11(9-17)15(13)19-14/h1-7H,8H2,(H,18,19)
InChIKeyWBOXBUJEFQRKDQ-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.79
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile

2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile (PubChem CID 104720693) has the molecular formula C15H10BrN3 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile
PubChem CID104720693
Molecular FormulaC15H10BrN3
Molecular Weight312.17 g/mol
Exact Mass311.01
IUPAC Name2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2[nH]c(Cc3cccc(Br)c3)nc12
InChIInChI=1S/C15H10BrN3/c16-12-5-1-3-10(7-12)8-14-18-13-6-2-4-11(9-17)15(13)19-14/h1-7H,8H2,(H,18,19)
InChIKeyWBOXBUJEFQRKDQ-UHFFFAOYSA-N
XLogP3.79
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-1H-benzimidazol-4-amine
CID 63690491
2-(ethoxymethyl)-1H-benzimidazole-4-carbonitrile
CID 104720448
2-[(2-fluorophenyl)methyl]-1H-benzimidazole-4-carbonitrile
CID 104720469
2-[(2,3-difluorophenyl)methyl]-1H-benzimidazole-4-carbonitrile
CID 104720614
[2-[(3-bromophenyl)methyl]-3H-benzimidazol-5-yl]methanamine
CID 79004444
2-[(3-bromophenyl)methyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 79795297
2-(3-methoxybutyl)-1H-benzimidazole-4-carbonitrile
CID 104720707
2-[(4-bromophenyl)methyl]-4-chloro-1H-benzimidazole
CID 64722299
2-[(3-bromophenyl)methyl]-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79822052
2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
CID 106476023
2-benzyl-4-methyl-1H-benzimidazole
CID 12948781
2-phenyl-1H-benzimidazole-4-carbonitrile
CID 83412719

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile (CID 104720693) is 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile is N#Cc1cccc2[nH]c(Cc3cccc(Br)c3)nc12.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile?
The InChIKey is WBOXBUJEFQRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3/c16-12-5-1-3-10(7-12)8-14-18-13-6-2-4-11(9-17)15(13)19-14/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile?
2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile has a molecular weight of 312.17 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104720693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).