1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one

C13H16BrClO — CID 114968707

IUPAC1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H16BrClO/c1-3-4-9(2)7-13(16)11-8-10(14)5-6-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyXMJVRNPRYDUKHL-UHFFFAOYSA-N
MW303.63 g/mol
LogP5.11
Rot. Bonds5

About 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one

1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one (PubChem CID 114968707) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
PubChem CID114968707
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C13H16BrClO/c1-3-4-9(2)7-13(16)11-8-10(14)5-6-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyXMJVRNPRYDUKHL-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-dibromophenyl)-3-methylhexan-1-one
CID 107944387
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
1-(3,5-dibromophenyl)-3-methylhexan-1-one
CID 107976668
1-(5-bromo-2-chlorophenyl)-2-chloroethanone
CID 79018243
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644
1-(2-amino-4-bromophenyl)-3-methylpentan-1-one
CID 116591735
5-bromo-N-[(2S)-butan-2-yl]-2-chlorobenzamide
CID 93417126
5-bromo-N-butan-2-yl-2-chlorobenzamide
CID 60629191
2-amino-1-(5-bromo-2-chlorophenyl)propan-1-one
CID 84710830
1-(2-iodophenyl)-3-methylhexan-1-one
CID 114968780

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one (CID 114968707) is 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one is CCCC(C)CC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one?
The InChIKey is XMJVRNPRYDUKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-3-4-9(2)7-13(16)11-8-10(14)5-6-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one?
1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one has a molecular weight of 303.63 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one is sourced from PubChem (CID 114968707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).