1-bromo-3-(4-methoxyphenyl)propan-2-one

C10H11BrO2 — CID 15325008

IUPAC1-bromo-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CBr)cc1
InChIInChI=1S/C10H11BrO2/c1-13-10-4-2-8(3-5-10)6-9(12)7-11/h2-5H,6-7H2,1H3
InChIKeyUWBKVIQJWFVXMI-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.20
Rot. Bonds4

About 1-bromo-3-(4-methoxyphenyl)propan-2-one

1-bromo-3-(4-methoxyphenyl)propan-2-one (PubChem CID 15325008) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-bromo-3-(4-methoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-methoxyphenyl)propan-2-one
PubChem CID15325008
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name1-bromo-3-(4-methoxyphenyl)propan-2-one
SMILESCOc1ccc(CC(=O)CBr)cc1
InChIInChI=1S/C10H11BrO2/c1-13-10-4-2-8(3-5-10)6-9(12)7-11/h2-5H,6-7H2,1H3
InChIKeyUWBKVIQJWFVXMI-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.20
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-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 62620617
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
1-(2-amino-4-methoxyphenyl)-3-bromopropan-2-one
CID 118826696
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145
N-(1-bromopropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 114310520
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
1-(4-methoxyphenyl)-5-methylsulfonylpentan-2-one
CID 63192392
6,6,6-trifluoro-1-(4-methoxyphenyl)hexan-2-one
CID 113326821
N-(5-bromopentyl)-2-(4-methoxyphenyl)acetamide
CID 107321925
N-(1-bromo-4-methylpentan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 114311652

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-methoxyphenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-methoxyphenyl)propan-2-one (CID 15325008) is 1-bromo-3-(4-methoxyphenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-methoxyphenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-methoxyphenyl)propan-2-one is COc1ccc(CC(=O)CBr)cc1.
What is the InChIKey of 1-bromo-3-(4-methoxyphenyl)propan-2-one?
The InChIKey is UWBKVIQJWFVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-13-10-4-2-8(3-5-10)6-9(12)7-11/h2-5H,6-7H2,1H3.
What are the key properties of 1-bromo-3-(4-methoxyphenyl)propan-2-one?
1-bromo-3-(4-methoxyphenyl)propan-2-one has a molecular weight of 243.10 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-methoxyphenyl)propan-2-one is sourced from PubChem (CID 15325008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).