1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one

C13H17BrO — CID 107984447

IUPAC1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one
SMILESCc1cccc(C(=O)CCC(C)C)c1Br
InChIInChI=1S/C13H17BrO/c1-9(2)7-8-12(15)11-6-4-5-10(3)13(11)14/h4-6,9H,7-8H2,1-3H3
InChIKeySRQLQMBTUSKSIH-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.38
Rot. Bonds4

About 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one

1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one (PubChem CID 107984447) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one
PubChem CID107984447
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one
SMILESCc1cccc(C(=O)CCC(C)C)c1Br
InChIInChI=1S/C13H17BrO/c1-9(2)7-8-12(15)11-6-4-5-10(3)13(11)14/h4-6,9H,7-8H2,1-3H3
InChIKeySRQLQMBTUSKSIH-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,3-dimethylphenyl)-4-methylpentan-1-one
CID 62548356
1-(2-bromo-3-methylphenyl)butan-1-one
CID 58572622
5-methyl-1-(2-methylphenyl)hexan-1-one
CID 83157538
2-methylpropyl 2-bromo-3-methylbenzoate
CID 171989965
2-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103853593
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
1-(2-amino-5-methylphenyl)-4-methylpentan-1-one
CID 116581267
1-(2-bromo-3-methylphenyl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107982894
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
2-bromo-N-(1-bromopropan-2-yl)-N,3-dimethylbenzamide
CID 107984024
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one (CID 107984447) is 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one is Cc1cccc(C(=O)CCC(C)C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one?
The InChIKey is SRQLQMBTUSKSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-9(2)7-8-12(15)11-6-4-5-10(3)13(11)14/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one?
1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one has a molecular weight of 269.18 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-4-methylpentan-1-one is sourced from PubChem (CID 107984447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).