1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one

C12H15BrO2 — CID 104656822

IUPAC1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
SMILESCCOc1ccc(C(=O)C(C)C)cc1Br
InChIInChI=1S/C12H15BrO2/c1-4-15-11-6-5-9(7-10(11)13)12(14)8(2)3/h5-8H,4H2,1-3H3
InChIKeyVNDDIBJRXRWHSF-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.69
Rot. Bonds4

About 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one

1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one (PubChem CID 104656822) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
PubChem CID104656822
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
SMILESCCOc1ccc(C(=O)C(C)C)cc1Br
InChIInChI=1S/C12H15BrO2/c1-4-15-11-6-5-9(7-10(11)13)12(14)8(2)3/h5-8H,4H2,1-3H3
InChIKeyVNDDIBJRXRWHSF-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylbutyl 3-bromo-4-ethoxybenzoate
CID 54793263
1-(3-bromo-4-ethoxyphenyl)-2-methylsulfonylethanone
CID 104656757
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
3-bromo-4-ethoxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17151006
3-bromo-4-ethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 17073866
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
3-bromo-N-[8-[(3-bromo-4-ethoxybenzoyl)amino]octyl]-4-ethoxybenzamide
CID 17233431
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-methylpentan-1-one
CID 104657146
(3-bromo-4-ethoxyphenyl)-(3-ethylthiophen-2-yl)methanone
CID 104656774

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one (CID 104656822) is 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one is CCOc1ccc(C(=O)C(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one?
The InChIKey is VNDDIBJRXRWHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-4-15-11-6-5-9(7-10(11)13)12(14)8(2)3/h5-8H,4H2,1-3H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one?
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one has a molecular weight of 271.15 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 104656822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).