1-(3-bromo-4-methylphenyl)ethanone

C9H9BrO — CID 3309401

IUPAC1-(3-bromo-4-methylphenyl)ethanone
SMILESCC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C9H9BrO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,1-2H3
InChIKeyPDJLFESXPVLVMR-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.96
Rot. Bonds1

About 1-(3-bromo-4-methylphenyl)ethanone

1-(3-bromo-4-methylphenyl)ethanone (PubChem CID 3309401) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)ethanone
PubChem CID3309401
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Name1-(3-bromo-4-methylphenyl)ethanone
SMILESCC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C9H9BrO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,1-2H3
InChIKeyPDJLFESXPVLVMR-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-methylphenyl)ethanone (CID 3309401) is 1-(3-bromo-4-methylphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)ethanone is CC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)ethanone?
The InChIKey is PDJLFESXPVLVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)ethanone?
1-(3-bromo-4-methylphenyl)ethanone has a molecular weight of 213.07 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)ethanone is sourced from PubChem (CID 3309401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).