2-bromo-5-methylbenzonitrile

C8H6BrN — CID 12557201

IUPAC2-bromo-5-methylbenzonitrile
SMILESCc1ccc(Br)c(C#N)c1
InChIInChI=1S/C8H6BrN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKeyAKCXJAVATJLYQM-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.63
Rot. Bonds

About 2-bromo-5-methylbenzonitrile

2-bromo-5-methylbenzonitrile (PubChem CID 12557201) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 2-bromo-5-methylbenzonitrile.

Molecular Properties

Compound Name2-bromo-5-methylbenzonitrile
PubChem CID12557201
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name2-bromo-5-methylbenzonitrile
SMILESCc1ccc(Br)c(C#N)c1
InChIInChI=1S/C8H6BrN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKeyAKCXJAVATJLYQM-UHFFFAOYSA-N
XLogP2.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,5-dibromoanilino)-5-methylbenzonitrile
CID 114016820
CID 89010691
CID 89010691
2-(3,5-dimethylphenyl)-5-methylbenzonitrile
CID 91665753
2,4-dibromo-5-methylbenzonitrile
CID 12580552
2-bromo-5-(dibromomethyl)benzonitrile
CID 134458938
N-(4-bromo-3-cyanophenyl)-4-methylbenzenesulfonamide
CID 169370042
2-(3,5-dimethylanilino)-5-methylbenzonitrile
CID 107926938
2-(2-bromo-5-methylanilino)-4-chlorobenzonitrile
CID 82756889
(2-cyano-4-methylphenyl) thiocyanate
CID 142372966
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
2-iodo-4-methylbenzonitrile
CID 23395165
2-bromo-5-(5-methyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 170557742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methylbenzonitrile?
The IUPAC name of 2-bromo-5-methylbenzonitrile (CID 12557201) is 2-bromo-5-methylbenzonitrile.
What is the SMILES notation for 2-bromo-5-methylbenzonitrile?
The canonical SMILES for 2-bromo-5-methylbenzonitrile is Cc1ccc(Br)c(C#N)c1.
What is the InChIKey of 2-bromo-5-methylbenzonitrile?
The InChIKey is AKCXJAVATJLYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3.
What are the key properties of 2-bromo-5-methylbenzonitrile?
2-bromo-5-methylbenzonitrile has a molecular weight of 196.05 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methylbenzonitrile is sourced from PubChem (CID 12557201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).