1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone

C11H11BrO — CID 155419737

IUPAC1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone
SMILESC=C(CBr)c1ccccc1C(C)=O
InChIInChI=1S/C11H11BrO/c1-8(7-12)10-5-3-4-6-11(10)9(2)13/h3-6H,1,7H2,2H3
InChIKeyMTBVJELWFYRXDV-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.30
Rot. Bonds3

About 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone

1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone (PubChem CID 155419737) has the molecular formula C11H11BrO and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone
PubChem CID155419737
Molecular FormulaC11H11BrO
Molecular Weight239.11 g/mol
Exact Mass238.00
IUPAC Name1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone
SMILESC=C(CBr)c1ccccc1C(C)=O
InChIInChI=1S/C11H11BrO/c1-8(7-12)10-5-3-4-6-11(10)9(2)13/h3-6H,1,7H2,2H3
InChIKeyMTBVJELWFYRXDV-UHFFFAOYSA-N
XLogP3.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
1-(2-acetylphenyl)ethanone;methane
CID 158210616
2-(3-bromoprop-1-en-2-yl)phenol
CID 142533452
1-[2-(1-methoxyethenyl)phenyl]ethanone
CID 121440840
2-bromo-1-(2-chlorophenyl)ethanone;1-(2-chlorophenyl)ethanone
CID 161063575
acetaldehyde;1-(2-acetylphenyl)ethanone
CID 159210458
(2-acetylphenyl) 2-bromoacetate
CID 58158821
ethane;1-(2-methylphenyl)ethanone
CID 91374073
1-(2-acetylphenyl)butane-1,3-dione
CID 56993982
[2-(3-bromoprop-1-en-2-yl)phenyl]methanesulfonamide
CID 118140975
ethylcyclopropane;1-(2-prop-1-en-2-ylphenyl)ethanone
CID 143494422
2-acetylbenzohydrazide;hydrochloride
CID 175815383

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone?
The IUPAC name of 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone (CID 155419737) is 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone is C=C(CBr)c1ccccc1C(C)=O.
What is the InChIKey of 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone?
The InChIKey is MTBVJELWFYRXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO/c1-8(7-12)10-5-3-4-6-11(10)9(2)13/h3-6H,1,7H2,2H3.
What are the key properties of 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone?
1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone has a molecular weight of 239.11 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromoprop-1-en-2-yl)phenyl]ethanone is sourced from PubChem (CID 155419737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).