2-bromo-6-methoxy-4-methylbenzonitrile

C9H8BrNO — CID 131293442

IUPAC2-bromo-6-methoxy-4-methylbenzonitrile
SMILESCOc1cc(C)cc(Br)c1C#N
InChIInChI=1S/C9H8BrNO/c1-6-3-8(10)7(5-11)9(4-6)12-2/h3-4H,1-2H3
InChIKeySQZQOKNNABCWFE-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.64
Rot. Bonds1

About 2-bromo-6-methoxy-4-methylbenzonitrile

2-bromo-6-methoxy-4-methylbenzonitrile (PubChem CID 131293442) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-methylbenzonitrile.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-methylbenzonitrile
PubChem CID131293442
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-bromo-6-methoxy-4-methylbenzonitrile
SMILESCOc1cc(C)cc(Br)c1C#N
InChIInChI=1S/C9H8BrNO/c1-6-3-8(10)7(5-11)9(4-6)12-2/h3-4H,1-2H3
InChIKeySQZQOKNNABCWFE-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

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Related Compounds

2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
3-bromo-4-cyano-5-methoxybenzoic acid
CID 131142981
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
methyl 3-bromo-4-cyano-5-methoxybenzoate
CID 131390376
3-bromo-6-methoxy-2,4-dimethylbenzonitrile
CID 50883121
2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
CID 171027071
5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170
3-bromo-5-methoxypyridine-4-carbonitrile
CID 119091286
N'-(2-cyano-3-methoxy-5-methylphenyl)-N,N-dimethylmethanimidamide
CID 90139484
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
CID 168544166
4-chloro-2,6-dimethoxybenzonitrile
CID 71485579
2,4-dimethoxy-6-methylbenzonitrile
CID 11435258

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-methylbenzonitrile?
The IUPAC name of 2-bromo-6-methoxy-4-methylbenzonitrile (CID 131293442) is 2-bromo-6-methoxy-4-methylbenzonitrile.
What is the SMILES notation for 2-bromo-6-methoxy-4-methylbenzonitrile?
The canonical SMILES for 2-bromo-6-methoxy-4-methylbenzonitrile is COc1cc(C)cc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-methoxy-4-methylbenzonitrile?
The InChIKey is SQZQOKNNABCWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-6-3-8(10)7(5-11)9(4-6)12-2/h3-4H,1-2H3.
What are the key properties of 2-bromo-6-methoxy-4-methylbenzonitrile?
2-bromo-6-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-6-methoxy-4-methylbenzonitrile is sourced from PubChem (CID 131293442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).