2-bromo-5-(2-methylpropanoyl)benzonitrile

C11H10BrNO — CID 145269853

IUPAC2-bromo-5-(2-methylpropanoyl)benzonitrile
SMILESCC(C)C(=O)c1ccc(Br)c(C#N)c1
InChIInChI=1S/C11H10BrNO/c1-7(2)11(14)8-3-4-10(12)9(5-8)6-13/h3-5,7H,1-2H3
InChIKeyFPXNKOQBGQMTLG-UHFFFAOYSA-N
MW252.11 g/mol
LogP3.16
Rot. Bonds2

About 2-bromo-5-(2-methylpropanoyl)benzonitrile

2-bromo-5-(2-methylpropanoyl)benzonitrile (PubChem CID 145269853) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 2-bromo-5-(2-methylpropanoyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(2-methylpropanoyl)benzonitrile
PubChem CID145269853
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name2-bromo-5-(2-methylpropanoyl)benzonitrile
SMILESCC(C)C(=O)c1ccc(Br)c(C#N)c1
InChIInChI=1S/C11H10BrNO/c1-7(2)11(14)8-3-4-10(12)9(5-8)6-13/h3-5,7H,1-2H3
InChIKeyFPXNKOQBGQMTLG-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-(3-bromopropanoyl)benzonitrile
CID 118824689
1-(6-bromonaphthalen-2-yl)-2-methylpropan-1-one
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2-bromo-5-[2-formyl-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]benzonitrile
CID 163859699
2-bromo-5-methylbenzonitrile
CID 12557201
4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
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4-(4-bromo-3-fluorophenyl)-3-methyl-4-oxobutanenitrile
CID 81436582
2-bromo-5-(dibromomethyl)benzonitrile
CID 134458938
1-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 81252335
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
CID 82076680
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988493

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-methylpropanoyl)benzonitrile?
The IUPAC name of 2-bromo-5-(2-methylpropanoyl)benzonitrile (CID 145269853) is 2-bromo-5-(2-methylpropanoyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(2-methylpropanoyl)benzonitrile?
The canonical SMILES for 2-bromo-5-(2-methylpropanoyl)benzonitrile is CC(C)C(=O)c1ccc(Br)c(C#N)c1.
What is the InChIKey of 2-bromo-5-(2-methylpropanoyl)benzonitrile?
The InChIKey is FPXNKOQBGQMTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-7(2)11(14)8-3-4-10(12)9(5-8)6-13/h3-5,7H,1-2H3.
What are the key properties of 2-bromo-5-(2-methylpropanoyl)benzonitrile?
2-bromo-5-(2-methylpropanoyl)benzonitrile has a molecular weight of 252.11 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-methylpropanoyl)benzonitrile is sourced from PubChem (CID 145269853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).