1-(3-bromophenyl)butan-1-one

C10H11BrO — CID 18417701

IUPAC1-(3-bromophenyl)butan-1-one
SMILESCCCC(=O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrO/c1-2-4-10(12)8-5-3-6-9(11)7-8/h3,5-7H,2,4H2,1H3
InChIKeyWSRQULSPMDHUCM-UHFFFAOYSA-N
MW227.10 g/mol
LogP3.43
Rot. Bonds3

About 1-(3-bromophenyl)butan-1-one

1-(3-bromophenyl)butan-1-one (PubChem CID 18417701) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is 1-(3-bromophenyl)butan-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)butan-1-one
PubChem CID18417701
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name1-(3-bromophenyl)butan-1-one
SMILESCCCC(=O)c1cccc(Br)c1
InChIInChI=1S/C10H11BrO/c1-2-4-10(12)8-5-3-6-9(11)7-8/h3,5-7H,2,4H2,1H3
InChIKeyWSRQULSPMDHUCM-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromophenyl)dodecan-1-one
CID 146009457
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-methylphenyl)butan-1-one
CID 4304992
1-(3-bromophenyl)hex-4-yn-1-one
CID 104803054
1-(3-bromophenyl)-3-[2-(dimethylamino)ethyl-methylamino]propan-1-one
CID 63700510
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333
1-phenylbutan-1-one
CID 10315
1-[3-(dimethylamino)phenyl]butan-1-one
CID 67236885
1-(3-bromophenyl)-2-propan-2-ylsulfinylethanone
CID 64639156

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)butan-1-one?
The IUPAC name of 1-(3-bromophenyl)butan-1-one (CID 18417701) is 1-(3-bromophenyl)butan-1-one.
What is the SMILES notation for 1-(3-bromophenyl)butan-1-one?
The canonical SMILES for 1-(3-bromophenyl)butan-1-one is CCCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)butan-1-one?
The InChIKey is WSRQULSPMDHUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO/c1-2-4-10(12)8-5-3-6-9(11)7-8/h3,5-7H,2,4H2,1H3.
What are the key properties of 1-(3-bromophenyl)butan-1-one?
1-(3-bromophenyl)butan-1-one has a molecular weight of 227.10 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)butan-1-one is sourced from PubChem (CID 18417701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).