1-(4-bromo-3-methylphenyl)pentan-1-one

C12H15BrO — CID 54759050

IUPAC1-(4-bromo-3-methylphenyl)pentan-1-one
SMILESCCCCC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H15BrO/c1-3-4-5-12(14)10-6-7-11(13)9(2)8-10/h6-8H,3-5H2,1-2H3
InChIKeyLVSCDTUYSNVPNI-UHFFFAOYSA-N
MW255.15 g/mol
LogP4.13
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)pentan-1-one

1-(4-bromo-3-methylphenyl)pentan-1-one (PubChem CID 54759050) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)pentan-1-one
PubChem CID54759050
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name1-(4-bromo-3-methylphenyl)pentan-1-one
SMILESCCCCC(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H15BrO/c1-3-4-5-12(14)10-6-7-11(13)9(2)8-10/h6-8H,3-5H2,1-2H3
InChIKeyLVSCDTUYSNVPNI-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(3-amino-4-bromophenyl)butan-1-one
CID 130156193
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
1-(4-amino-3-pentanoylphenyl)pentan-1-one
CID 101270148
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)pentan-1-one?
The IUPAC name of 1-(4-bromo-3-methylphenyl)pentan-1-one (CID 54759050) is 1-(4-bromo-3-methylphenyl)pentan-1-one.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)pentan-1-one?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)pentan-1-one is CCCCC(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)pentan-1-one?
The InChIKey is LVSCDTUYSNVPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-3-4-5-12(14)10-6-7-11(13)9(2)8-10/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)pentan-1-one?
1-(4-bromo-3-methylphenyl)pentan-1-one has a molecular weight of 255.15 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)pentan-1-one is sourced from PubChem (CID 54759050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).