2-(2-bromoacetyl)-4,6-dimethylbenzonitrile

C11H10BrNO — CID 171015930

IUPAC2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
SMILESCc1cc(C)c(C#N)c(C(=O)CBr)c1
InChIInChI=1S/C11H10BrNO/c1-7-3-8(2)10(6-13)9(4-7)11(14)5-12/h3-4H,5H2,1-2H3
InChIKeyDACIQCYSKRDJRQ-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.75
Rot. Bonds2

About 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile

2-(2-bromoacetyl)-4,6-dimethylbenzonitrile (PubChem CID 171015930) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile.

Molecular Properties

Compound Name2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
PubChem CID171015930
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name2-(2-bromoacetyl)-4,6-dimethylbenzonitrile
SMILESCc1cc(C)c(C#N)c(C(=O)CBr)c1
InChIInChI=1S/C11H10BrNO/c1-7-3-8(2)10(6-13)9(4-7)11(14)5-12/h3-4H,5H2,1-2H3
InChIKeyDACIQCYSKRDJRQ-UHFFFAOYSA-N
XLogP2.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoacetyl)-6-methoxy-4-methylbenzonitrile
CID 171027071
2-(2-bromoacetyl)-6-methyl-4-(trifluoromethyl)benzonitrile
CID 171028172
2-amino-6-(2-bromoacetyl)-4-hydroxybenzonitrile
CID 171012382
2-bromo-1-(2,3-difluoro-5-methylphenyl)ethanone
CID 118838056
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
2-(2-bromoacetyl)-3-iodo-5-methylbenzonitrile
CID 171025914
2-bromo-1-(2-bromo-3-chloro-5-methylphenyl)ethanone
CID 171032809
1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
CID 171022435
3-(2-bromoacetyl)-5-iodo-4-methylbenzonitrile
CID 171025613
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile?
The IUPAC name of 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile (CID 171015930) is 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile.
What is the SMILES notation for 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile?
The canonical SMILES for 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile is Cc1cc(C)c(C#N)c(C(=O)CBr)c1.
What is the InChIKey of 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile?
The InChIKey is DACIQCYSKRDJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-7-3-8(2)10(6-13)9(4-7)11(14)5-12/h3-4H,5H2,1-2H3.
What are the key properties of 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile?
2-(2-bromoacetyl)-4,6-dimethylbenzonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-4,6-dimethylbenzonitrile is sourced from PubChem (CID 171015930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).