2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile

C16H12BrN3 — CID 63638416

IUPAC2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3/c17-13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)19-16(20)9-10-18/h1-8H,9,11H2
InChIKeyGTZMCXHRVURCMU-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.91
Rot. Bonds3

About 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile

2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile (PubChem CID 63638416) has the molecular formula C16H12BrN3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
PubChem CID63638416
Molecular FormulaC16H12BrN3
Molecular Weight326.20 g/mol
Exact Mass325.02
IUPAC Name2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
SMILESN#CCc1nc2ccccc2n1Cc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3/c17-13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)19-16(20)9-10-18/h1-8H,9,11H2
InChIKeyGTZMCXHRVURCMU-UHFFFAOYSA-N
XLogP3.91
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-amino-5-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 103350130
2-[1-[(3-amino-4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 115557365
2-[1-[(3-bromo-4-fluorophenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 63638084
1-[(4-bromophenyl)methyl]-2-[(4-phenylphenyl)methyl]benzimidazole
CID 16987379
2-[1-[(3,5-dichloro-4-hydroxyphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 139624260
2-[1-[[6-(methylamino)-3-pyridinyl]methyl]benzimidazol-2-yl]acetonitrile
CID 63640165
2-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]acetonitrile
CID 55246838
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
1-[(4-bromophenyl)methyl]-2-[(4-chlorophenoxy)methyl]benzimidazole
CID 16997072
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-[5-methyl-1-[(4-methylphenyl)methyl]benzimidazol-2-yl]acetonitrile
CID 82333203
1-[(4-bromophenyl)methyl]-2-(2-chlorophenyl)benzimidazole
CID 17002114

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile (CID 63638416) is 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile is N#CCc1nc2ccccc2n1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile?
The InChIKey is GTZMCXHRVURCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3/c17-13-7-5-12(6-8-13)11-20-15-4-2-1-3-14(15)19-16(20)9-10-18/h1-8H,9,11H2.
What are the key properties of 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile?
2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile has a molecular weight of 326.20 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 63638416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).