2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile

C11H10BrNO2 — CID 171027071

IUPAC2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
SMILESCOc1cc(C)cc(C(=O)CBr)c1C#N
InChIInChI=1S/C11H10BrNO2/c1-7-3-8(10(14)5-12)9(6-13)11(4-7)15-2/h3-4H,5H2,1-2H3
InChIKeyKVUASAZMDZNAOA-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.45
Rot. Bonds3

About 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile

2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile (PubChem CID 171027071) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
PubChem CID171027071
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
SMILESCOc1cc(C)cc(C(=O)CBr)c1C#N
InChIInChI=1S/C11H10BrNO2/c1-7-3-8(10(14)5-12)9(6-13)11(4-7)15-2/h3-4H,5H2,1-2H3
InChIKeyKVUASAZMDZNAOA-UHFFFAOYSA-N
XLogP2.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
CID 171015930
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
2-bromo-1-(2-methoxy-5-methylphenyl)ethanone;methanamine;methane;methanedithione
CID 160540811
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
2-(2-bromoacetyl)-4-iodo-5-methoxybenzonitrile
CID 171025481
4-(2-bromoacetyl)-5-iodo-2-methoxybenzonitrile
CID 171025402
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
CID 171028172
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile (CID 171027071) is 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile is COc1cc(C)cc(C(=O)CBr)c1C#N.
What is the InChIKey of 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile?
The InChIKey is KVUASAZMDZNAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7-3-8(10(14)5-12)9(6-13)11(4-7)15-2/h3-4H,5H2,1-2H3.
What are the key properties of 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile?
2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile is sourced from PubChem (CID 171027071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).