2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile

C12H9BrN2O — CID 131262008

IUPAC2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile
SMILESCC(Br)C(=O)c1c(C#N)cccc1CC#N
InChIInChI=1S/C12H9BrN2O/c1-8(13)12(16)11-9(5-6-14)3-2-4-10(11)7-15/h2-4,8H,5H2,1H3
InChIKeyCCGSRIRDWHWUOX-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.59
Rot. Bonds3

About 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile

2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile (PubChem CID 131262008) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile
PubChem CID131262008
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile
SMILESCC(Br)C(=O)c1c(C#N)cccc1CC#N
InChIInChI=1S/C12H9BrN2O/c1-8(13)12(16)11-9(5-6-14)3-2-4-10(11)7-15/h2-4,8H,5H2,1H3
InChIKeyCCGSRIRDWHWUOX-UHFFFAOYSA-N
XLogP2.59
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 52.59
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

3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
CID 170837824
ethyl 2-(2-bromopropanoyl)-3-cyanobenzoate
CID 134641780
2-(1-bromo-2-oxopropyl)-3-(hydroxymethyl)benzonitrile
CID 131259851
2-bromo-1-[2-bromo-6-(fluoromethyl)phenyl]propan-1-one
CID 131092221
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
4-(2-bromopropanoyl)benzonitrile
CID 22563379
methyl 2-cyano-6-(2-cyanoethyl)benzoate
CID 134649255
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
2-(2-bromopropanoyl)-3-(hydroxymethyl)benzoic acid
CID 170837831
2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile
CID 150702449
2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
CID 170838148
2-bromo-3-(2-cyanophenyl)propanamide
CID 104513026

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile?
The IUPAC name of 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile (CID 131262008) is 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile.
What is the SMILES notation for 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile?
The canonical SMILES for 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile is CC(Br)C(=O)c1c(C#N)cccc1CC#N.
What is the InChIKey of 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile?
The InChIKey is CCGSRIRDWHWUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c1-8(13)12(16)11-9(5-6-14)3-2-4-10(11)7-15/h2-4,8H,5H2,1H3.
What are the key properties of 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile?
2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile has a molecular weight of 277.12 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile is sourced from PubChem (CID 131262008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).