6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one

C13H16BrClO — CID 146009917

IUPAC6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
SMILESCc1cccc(C(=O)CCCCCBr)c1Cl
InChIInChI=1S/C13H16BrClO/c1-10-6-5-7-11(13(10)15)12(16)8-3-2-4-9-14/h5-7H,2-4,8-9H2,1H3
InChIKeyGYYSPHQSFGXVQJ-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.79
Rot. Bonds6

About 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one

6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one (PubChem CID 146009917) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
PubChem CID146009917
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one
SMILESCc1cccc(C(=O)CCCCCBr)c1Cl
InChIInChI=1S/C13H16BrClO/c1-10-6-5-7-11(13(10)15)12(16)8-3-2-4-9-14/h5-7H,2-4,8-9H2,1H3
InChIKeyGYYSPHQSFGXVQJ-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 174846983
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CID 146009476
6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one
CID 146007142
6-bromo-1-(2,5-dimethylphenyl)hexan-1-one
CID 146006476
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-(2-chloro-3-methylphenyl)-2-propoxyethanone
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8-(2-methylphenyl)-8-oxooctanoic acid
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one?
The IUPAC name of 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one (CID 146009917) is 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one is Cc1cccc(C(=O)CCCCCBr)c1Cl.
What is the InChIKey of 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one?
The InChIKey is GYYSPHQSFGXVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-10-6-5-7-11(13(10)15)12(16)8-3-2-4-9-14/h5-7H,2-4,8-9H2,1H3.
What are the key properties of 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one?
6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one has a molecular weight of 303.63 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2-chloro-3-methylphenyl)hexan-1-one is sourced from PubChem (CID 146009917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).