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

C13H15BrO2 — CID 82136357

IUPAC3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
SMILESC=C(C)COc1ccc(C(=O)CCBr)cc1
InChIInChI=1S/C13H15BrO2/c1-10(2)9-16-12-5-3-11(4-6-12)13(15)7-8-14/h3-6H,1,7-9H2,2H3
InChIKeyDRMWFIIEABGPLN-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.61
Rot. Bonds6

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

3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one (PubChem CID 82136357) has the molecular formula C13H15BrO2 and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
PubChem CID82136357
Molecular FormulaC13H15BrO2
Molecular Weight283.17 g/mol
Exact Mass282.03
IUPAC Name3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
SMILESC=C(C)COc1ccc(C(=O)CCBr)cc1
InChIInChI=1S/C13H15BrO2/c1-10(2)9-16-12-5-3-11(4-6-12)13(15)7-8-14/h3-6H,1,7-9H2,2H3
InChIKeyDRMWFIIEABGPLN-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
CID 82341495
2-amino-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one
CID 82341494
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
(NE)-N-[1-[4-(2-methylprop-2-enoxy)phenyl]ethylidene]hydroxylamine
CID 24706297
trifluoro-[4-(2-methylprop-2-enoxy)phenyl]boranuide
CID 63677686
4-methoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097607
CID 131845691
CID 131845691
4-(2-methylprop-2-enoxy)-N-(4-propan-2-yloxyphenyl)benzamide
CID 17123815
[4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 54793590
1-(4-fluorophenyl)-4-methylpent-4-en-1-one
CID 70328582
N-[4-(2-methylprop-2-enoxy)phenyl]cyclopropanecarboxamide
CID 17097627
2-(4-acetylphenoxy)-1-(4-methylphenyl)ethanone
CID 60625443

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one (CID 82136357) is 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one is C=C(C)COc1ccc(C(=O)CCBr)cc1.
What is the InChIKey of 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one?
The InChIKey is DRMWFIIEABGPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-10(2)9-16-12-5-3-11(4-6-12)13(15)7-8-14/h3-6H,1,7-9H2,2H3.
What are the key properties of 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one?
3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one has a molecular weight of 283.17 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(2-methylprop-2-enoxy)phenyl]propan-1-one is sourced from PubChem (CID 82136357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).