6-(3-bromophenyl)-2-methylhexan-3-one

C13H17BrO — CID 64505952

IUPAC6-(3-bromophenyl)-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCc1cccc(Br)c1
InChIInChI=1S/C13H17BrO/c1-10(2)13(15)8-4-6-11-5-3-7-12(14)9-11/h3,5,7,9-10H,4,6,8H2,1-2H3
InChIKeyJCLIWYZBKWUZAO-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.00
Rot. Bonds5

About 6-(3-bromophenyl)-2-methylhexan-3-one

6-(3-bromophenyl)-2-methylhexan-3-one (PubChem CID 64505952) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 6-(3-bromophenyl)-2-methylhexan-3-one.

Molecular Properties

Compound Name6-(3-bromophenyl)-2-methylhexan-3-one
PubChem CID64505952
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name6-(3-bromophenyl)-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCc1cccc(Br)c1
InChIInChI=1S/C13H17BrO/c1-10(2)13(15)8-4-6-11-5-3-7-12(14)9-11/h3,5,7,9-10H,4,6,8H2,1-2H3
InChIKeyJCLIWYZBKWUZAO-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
2-methyl-7-phenylheptan-3-one
CID 13129845
2-[4-(3-bromophenyl)butanoylamino]-3-methylbutanamide
CID 75380677
6-(3,4-dimethylphenyl)-2-methylhexan-3-one
CID 64504298
1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one
CID 58963747
2-methyl-9-phenylnonan-3-one
CID 58366233
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
3-(3-bromophenyl)propanamide;ethane
CID 91218964
3-(3-bromophenyl)propanoyl chloride
CID 12607235
3-(3-bromophenyl)propanamide
CID 20823841
2-amino-5-(3-bromophenyl)pentanoic acid
CID 83664408
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-2-methylhexan-3-one?
The IUPAC name of 6-(3-bromophenyl)-2-methylhexan-3-one (CID 64505952) is 6-(3-bromophenyl)-2-methylhexan-3-one.
What is the SMILES notation for 6-(3-bromophenyl)-2-methylhexan-3-one?
The canonical SMILES for 6-(3-bromophenyl)-2-methylhexan-3-one is CC(C)C(=O)CCCc1cccc(Br)c1.
What is the InChIKey of 6-(3-bromophenyl)-2-methylhexan-3-one?
The InChIKey is JCLIWYZBKWUZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-10(2)13(15)8-4-6-11-5-3-7-12(14)9-11/h3,5,7,9-10H,4,6,8H2,1-2H3.
What are the key properties of 6-(3-bromophenyl)-2-methylhexan-3-one?
6-(3-bromophenyl)-2-methylhexan-3-one has a molecular weight of 269.18 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-2-methylhexan-3-one is sourced from PubChem (CID 64505952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).