1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone

C12H13BrO2 — CID 84712348

IUPAC1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
SMILESC=C(C)COc1ccc(C(C)=O)cc1Br
InChIInChI=1S/C12H13BrO2/c1-8(2)7-15-12-5-4-10(9(3)14)6-11(12)13/h4-6H,1,7H2,2-3H3
InChIKeyTUBZRXWWHQXXDC-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.61
Rot. Bonds4

About 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone

1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone (PubChem CID 84712348) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
PubChem CID84712348
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
SMILESC=C(C)COc1ccc(C(C)=O)cc1Br
InChIInChI=1S/C12H13BrO2/c1-8(2)7-15-12-5-4-10(9(3)14)6-11(12)13/h4-6H,1,7H2,2-3H3
InChIKeyTUBZRXWWHQXXDC-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-acetyl-2-bromophenoxy)acetate
CID 66868355
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055
1-[3-bromo-4-(2-cyclopropylethoxy)phenyl]ethanone
CID 106202171
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
3-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]propan-1-amine
CID 117457198
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-bromo-4-hexoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097707
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
1-[3-bromo-4-(2-chlorophenoxy)phenyl]ethanone
CID 62908154
3-bromo-4-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097847
3-bromo-4-methoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097766

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone (CID 84712348) is 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone is C=C(C)COc1ccc(C(C)=O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone?
The InChIKey is TUBZRXWWHQXXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-8(2)7-15-12-5-4-10(9(3)14)6-11(12)13/h4-6H,1,7H2,2-3H3.
What are the key properties of 1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone?
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone has a molecular weight of 269.14 g/mol, XLogP of 3.61, 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-(2-methylprop-2-enoxy)phenyl]ethanone is sourced from PubChem (CID 84712348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).