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

C12H15BrO2 — CID 43161744

IUPAC1-(3-bromo-4-methoxyphenyl)pentan-1-one
SMILESCCCCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h6-8H,3-5H2,1-2H3
InChIKeyQJABMTRWNDASDR-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.83
Rot. Bonds5

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

1-(3-bromo-4-methoxyphenyl)pentan-1-one (PubChem CID 43161744) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)pentan-1-one
PubChem CID43161744
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(3-bromo-4-methoxyphenyl)pentan-1-one
SMILESCCCCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H15BrO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h6-8H,3-5H2,1-2H3
InChIKeyQJABMTRWNDASDR-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-propoxyphenyl)nonan-1-one
CID 104657071
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide
CID 94311085
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)pentan-1-one?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)pentan-1-one (CID 43161744) is 1-(3-bromo-4-methoxyphenyl)pentan-1-one.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)pentan-1-one?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)pentan-1-one is CCCCC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)pentan-1-one?
The InChIKey is QJABMTRWNDASDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-4-5-11(14)9-6-7-12(15-2)10(13)8-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)pentan-1-one?
1-(3-bromo-4-methoxyphenyl)pentan-1-one has a molecular weight of 271.15 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)pentan-1-one is sourced from PubChem (CID 43161744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).