2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one

C11H13BrO2 — CID 161097677

IUPAC2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one
SMILESCOCC(Br)C(=O)c1cccc(C)c1
InChIInChI=1S/C11H13BrO2/c1-8-4-3-5-9(6-8)11(13)10(12)7-14-2/h3-6,10H,7H2,1-2H3
InChIKeyILWDZLYTEBHFJU-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.59
Rot. Bonds4

About 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one

2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one (PubChem CID 161097677) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one
PubChem CID161097677
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one
SMILESCOCC(Br)C(=O)c1cccc(C)c1
InChIInChI=1S/C11H13BrO2/c1-8-4-3-5-9(6-8)11(13)10(12)7-14-2/h3-6,10H,7H2,1-2H3
InChIKeyILWDZLYTEBHFJU-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(3-methylphenyl)propan-1-one
CID 145487890
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
1-(3-methylphenyl)-2-phenylpropan-1-one
CID 13096072
N-(2-amino-3-methoxypropyl)-N,3-dimethylbenzamide
CID 63753658
[1-(3-methylphenyl)-1-oxopropan-2-yl] acetate
CID 174596845
5-methoxy-1-(3-methylphenyl)pentane-1,3-dione
CID 61308941
bis(3-methylphenyl)methanone
CID 17848
N'-(1-methoxypropan-2-yl)-N-(3-methylphenyl)oxamide
CID 44996313
2-methyl-3-(3-methylphenyl)-3-oxopropanamide
CID 121217094
[1,3-bis(3-methylphenyl)-1,3-dioxopropan-2-yl]phosphonic acid
CID 66796244
methyl 3-[(2R)-2-bromopentanoyl]benzoate
CID 129390441
2-(methylamino)-1-(3-methylphenyl)propan-1-one;hydrochloride
CID 71750436

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one?
The IUPAC name of 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one (CID 161097677) is 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one is COCC(Br)C(=O)c1cccc(C)c1.
What is the InChIKey of 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one?
The InChIKey is ILWDZLYTEBHFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8-4-3-5-9(6-8)11(13)10(12)7-14-2/h3-6,10H,7H2,1-2H3.
What are the key properties of 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one?
2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one has a molecular weight of 257.13 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-1-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 161097677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).