2-bromo-5-methoxy-4-methylbenzonitrile

C9H8BrNO — CID 117324664

IUPAC2-bromo-5-methoxy-4-methylbenzonitrile
SMILESCOc1cc(C#N)c(Br)cc1C
InChIInChI=1S/C9H8BrNO/c1-6-3-8(10)7(5-11)4-9(6)12-2/h3-4H,1-2H3
InChIKeyBDRJLTZOAITBMN-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.64
Rot. Bonds1

About 2-bromo-5-methoxy-4-methylbenzonitrile

2-bromo-5-methoxy-4-methylbenzonitrile (PubChem CID 117324664) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-bromo-5-methoxy-4-methylbenzonitrile.

Molecular Properties

Compound Name2-bromo-5-methoxy-4-methylbenzonitrile
PubChem CID117324664
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-bromo-5-methoxy-4-methylbenzonitrile
SMILESCOc1cc(C#N)c(Br)cc1C
InChIInChI=1S/C9H8BrNO/c1-6-3-8(10)7(5-11)4-9(6)12-2/h3-4H,1-2H3
InChIKeyBDRJLTZOAITBMN-UHFFFAOYSA-N
XLogP2.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-5-methoxy-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
2,4-dibromo-5-methylbenzonitrile
CID 12580552
4-amino-2-methoxy-5-methylbenzonitrile
CID 23068192
2-bromo-4-[2-(4-methoxy-3-methylphenyl)-2-oxoacetyl]benzonitrile
CID 68680087
(5-bromo-4-cyano-2-methoxyphenyl) acetate
CID 4173681
1-bromo-4-methoxy-2,5-dimethylbenzene;hydrobromide
CID 157211395
2-bromo-5-cyclobutyloxy-4-methoxybenzonitrile
CID 117453047
2-cyano-5-methoxy-4-methylbenzoyl chloride
CID 171027033
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-4-methylbenzonitrile?
The IUPAC name of 2-bromo-5-methoxy-4-methylbenzonitrile (CID 117324664) is 2-bromo-5-methoxy-4-methylbenzonitrile.
What is the SMILES notation for 2-bromo-5-methoxy-4-methylbenzonitrile?
The canonical SMILES for 2-bromo-5-methoxy-4-methylbenzonitrile is COc1cc(C#N)c(Br)cc1C.
What is the InChIKey of 2-bromo-5-methoxy-4-methylbenzonitrile?
The InChIKey is BDRJLTZOAITBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-6-3-8(10)7(5-11)4-9(6)12-2/h3-4H,1-2H3.
What are the key properties of 2-bromo-5-methoxy-4-methylbenzonitrile?
2-bromo-5-methoxy-4-methylbenzonitrile has a molecular weight of 226.07 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-4-methylbenzonitrile is sourced from PubChem (CID 117324664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).