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

C13H17BrO — CID 114966979

IUPAC1-(3-bromo-2-methylphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cccc(Br)c1C
InChIInChI=1S/C13H17BrO/c1-3-4-5-9-13(15)11-7-6-8-12(14)10(11)2/h6-8H,3-5,9H2,1-2H3
InChIKeyIXAAYIBVMSQAJB-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.52
Rot. Bonds5

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

1-(3-bromo-2-methylphenyl)hexan-1-one (PubChem CID 114966979) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)hexan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)hexan-1-one
PubChem CID114966979
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-(3-bromo-2-methylphenyl)hexan-1-one
SMILESCCCCCC(=O)c1cccc(Br)c1C
InChIInChI=1S/C13H17BrO/c1-3-4-5-9-13(15)11-7-6-8-12(14)10(11)2/h6-8H,3-5,9H2,1-2H3
InChIKeyIXAAYIBVMSQAJB-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918
1-(2,3-dimethylphenyl)nonan-1-one
CID 112698774
1-(3-bromo-2-chlorophenyl)nonan-1-one
CID 114966915
1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969645
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
1-(2-aminophenyl)octan-1-one
CID 64829239
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(2-chloro-3-methylphenyl)octadecan-1-one
CID 174846983
1-naphthalen-1-yldodecan-1-one
CID 3424169

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)hexan-1-one?
The IUPAC name of 1-(3-bromo-2-methylphenyl)hexan-1-one (CID 114966979) is 1-(3-bromo-2-methylphenyl)hexan-1-one.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)hexan-1-one?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)hexan-1-one is CCCCCC(=O)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)hexan-1-one?
The InChIKey is IXAAYIBVMSQAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-3-4-5-9-13(15)11-7-6-8-12(14)10(11)2/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)hexan-1-one?
1-(3-bromo-2-methylphenyl)hexan-1-one has a molecular weight of 269.18 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)hexan-1-one is sourced from PubChem (CID 114966979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).