2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile

C12H10BrN3 — CID 107276857

IUPAC2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile
SMILESCc1ncn(-c2ccc(C#N)c(Br)c2)c1C
InChIInChI=1S/C12H10BrN3/c1-8-9(2)16(7-15-8)11-4-3-10(6-14)12(13)5-11/h3-5,7H,1-2H3
InChIKeyTWHKSSLKAITNNR-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.12
Rot. Bonds1

About 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile

2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile (PubChem CID 107276857) has the molecular formula C12H10BrN3 and a molecular weight of 276.14 g/mol. Its IUPAC name is 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile
PubChem CID107276857
Molecular FormulaC12H10BrN3
Molecular Weight276.14 g/mol
Exact Mass275.01
IUPAC Name2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile
SMILESCc1ncn(-c2ccc(C#N)c(Br)c2)c1C
InChIInChI=1S/C12H10BrN3/c1-8-9(2)16(7-15-8)11-4-3-10(6-14)12(13)5-11/h3-5,7H,1-2H3
InChIKeyTWHKSSLKAITNNR-UHFFFAOYSA-N
XLogP3.12
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile
CID 107928017
2-bromo-4-(4-methylpyrazol-1-yl)benzonitrile
CID 107276849
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid
CID 107281325
2-bromo-4-(2-pyridin-4-ylpyrrol-1-yl)benzonitrile
CID 134478998
1-(3-chlorophenyl)-4,5-dimethylimidazole
CID 125478648
2-bromo-4-indazol-2-ylbenzonitrile
CID 138744028
4-(4,5-dimethylimidazol-1-yl)-N-methylaniline
CID 167254257
1-(4-bromophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545295
4-bromo-2-(4-bromo-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 114902301
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-bromo-4-[2-(4-chlorophenyl)pyrrol-1-yl]benzonitrile
CID 134478970

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile (CID 107276857) is 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile is Cc1ncn(-c2ccc(C#N)c(Br)c2)c1C.
What is the InChIKey of 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile?
The InChIKey is TWHKSSLKAITNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3/c1-8-9(2)16(7-15-8)11-4-3-10(6-14)12(13)5-11/h3-5,7H,1-2H3.
What are the key properties of 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile?
2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile has a molecular weight of 276.14 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4,5-dimethylimidazol-1-yl)benzonitrile is sourced from PubChem (CID 107276857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).