1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone

C12H13BrO — CID 105407809

IUPAC1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone
SMILESCC(=O)C1CC1c1ccc(C)c(Br)c1
InChIInChI=1S/C12H13BrO/c1-7-3-4-9(5-12(7)13)11-6-10(11)8(2)14/h3-5,10-11H,6H2,1-2H3
InChIKeyXAGZBXLSEWGDMN-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.45
Rot. Bonds2

About 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone

1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone (PubChem CID 105407809) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone
PubChem CID105407809
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone
SMILESCC(=O)C1CC1c1ccc(C)c(Br)c1
InChIInChI=1S/C12H13BrO/c1-7-3-4-9(5-12(7)13)11-6-10(11)8(2)14/h3-5,10-11H,6H2,1-2H3
InChIKeyXAGZBXLSEWGDMN-UHFFFAOYSA-N
XLogP3.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone?
The IUPAC name of 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone (CID 105407809) is 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone is CC(=O)C1CC1c1ccc(C)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone?
The InChIKey is XAGZBXLSEWGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-7-3-4-9(5-12(7)13)11-6-10(11)8(2)14/h3-5,10-11H,6H2,1-2H3.
What are the key properties of 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone?
1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone has a molecular weight of 253.14 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone is sourced from PubChem (CID 105407809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).