3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile

C11H10BrNO — CID 130780168

IUPAC3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1CC(=O)CBr
InChIInChI=1S/C11H10BrNO/c1-8-9(5-11(14)6-12)3-2-4-10(8)7-13/h2-4H,5-6H2,1H3
InChIKeyFBPFOLPJKZKGEJ-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.37
Rot. Bonds3

About 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile

3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile (PubChem CID 130780168) has the molecular formula C11H10BrNO and a molecular weight of 252.11 g/mol. Its IUPAC name is 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
PubChem CID130780168
Molecular FormulaC11H10BrNO
Molecular Weight252.11 g/mol
Exact Mass250.99
IUPAC Name3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1CC(=O)CBr
InChIInChI=1S/C11H10BrNO/c1-8-9(5-11(14)6-12)3-2-4-10(8)7-13/h2-4H,5-6H2,1H3
InChIKeyFBPFOLPJKZKGEJ-UHFFFAOYSA-N
XLogP2.37
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.37
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

1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
CID 131611010
ethyl 2-(3-bromo-2-oxopropyl)-3-cyanobenzoate
CID 134643098
3-(aminomethyl)-2-methylbenzonitrile
CID 67666670
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
ethyl 3-(3-bromo-2-oxopropyl)-2-cyanobenzoate
CID 134643967
1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
CID 131052304
1-bromo-3-[3-(difluoromethoxy)-2-methylphenyl]propan-2-one
CID 134616416
3-[(2S)-2-aminopropyl]-2-methylbenzonitrile
CID 99945744
1-bromo-3-(2-chloro-3-ethylphenyl)propan-2-one
CID 134616222
1-bromo-3-(2,3-dibromophenyl)propan-2-one
CID 130953439
3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
CID 155380153
3-(3-cyano-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170824026

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile?
The IUPAC name of 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile (CID 130780168) is 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile.
What is the SMILES notation for 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile?
The canonical SMILES for 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile is Cc1c(C#N)cccc1CC(=O)CBr.
What is the InChIKey of 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile?
The InChIKey is FBPFOLPJKZKGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO/c1-8-9(5-11(14)6-12)3-2-4-10(8)7-13/h2-4H,5-6H2,1H3.
What are the key properties of 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile?
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile has a molecular weight of 252.11 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile is sourced from PubChem (CID 130780168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).