1-(2-bromo-3-propylphenyl)propan-1-one

C12H15BrO — CID 174502148

IUPAC1-(2-bromo-3-propylphenyl)propan-1-one
SMILESCCCc1cccc(C(=O)CC)c1Br
InChIInChI=1S/C12H15BrO/c1-3-6-9-7-5-8-10(12(9)13)11(14)4-2/h5,7-8H,3-4,6H2,1-2H3
InChIKeyVYXIOGQNINZJGX-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.99
Rot. Bonds4

About 1-(2-bromo-3-propylphenyl)propan-1-one

1-(2-bromo-3-propylphenyl)propan-1-one (PubChem CID 174502148) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 1-(2-bromo-3-propylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-bromo-3-propylphenyl)propan-1-one
PubChem CID174502148
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name1-(2-bromo-3-propylphenyl)propan-1-one
SMILESCCCc1cccc(C(=O)CC)c1Br
InChIInChI=1S/C12H15BrO/c1-3-6-9-7-5-8-10(12(9)13)11(14)4-2/h5,7-8H,3-4,6H2,1-2H3
InChIKeyVYXIOGQNINZJGX-UHFFFAOYSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2-bromo-3-propylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(2-bromo-3-ethylphenyl)ethanone
CID 130066516
2-propanoylbenzoic acid;2-propylbenzoic acid
CID 159537259
2-bromo-1-(2-propylphenyl)ethanone
CID 22121427
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
bis(2-methyl-3-propylphenyl)methanone
CID 172692899
barium(2+);bis(2-propylbenzoate)
CID 101299930
2-(2-bromo-3-propanoylphenyl)-2-hydroxyacetic acid
CID 119019109
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
N-(2-bromo-3-propanoylphenyl)methanesulfonamide
CID 174353531
1-[3-(bromomethyl)-2-methoxyphenyl]propan-1-one
CID 118843636
2-methyl-3-propylbenzamide
CID 66693156
3-bromo-1-[2-bromo-3-(hydroxymethyl)phenyl]propan-1-one
CID 134624459

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-propylphenyl)propan-1-one?
The IUPAC name of 1-(2-bromo-3-propylphenyl)propan-1-one (CID 174502148) is 1-(2-bromo-3-propylphenyl)propan-1-one.
What is the SMILES notation for 1-(2-bromo-3-propylphenyl)propan-1-one?
The canonical SMILES for 1-(2-bromo-3-propylphenyl)propan-1-one is CCCc1cccc(C(=O)CC)c1Br.
What is the InChIKey of 1-(2-bromo-3-propylphenyl)propan-1-one?
The InChIKey is VYXIOGQNINZJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-3-6-9-7-5-8-10(12(9)13)11(14)4-2/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 1-(2-bromo-3-propylphenyl)propan-1-one?
1-(2-bromo-3-propylphenyl)propan-1-one has a molecular weight of 255.15 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-propylphenyl)propan-1-one is sourced from PubChem (CID 174502148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).