1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one

C10H9BrO2 — CID 105110975

IUPAC1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C10H9BrO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h3-6H,1H2,2H3
InChIKeyBGUXJLCMBSZDSN-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.83
Rot. Bonds3

About 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one

1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one (PubChem CID 105110975) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
PubChem CID105110975
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C10H9BrO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h3-6H,1H2,2H3
InChIKeyBGUXJLCMBSZDSN-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-5-methoxyphenyl)prop-2-en-1-one
CID 130136741
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
2-bromo-5-methoxy-N,N-bis(prop-2-enyl)benzamide
CID 60636105
(2-bromo-5-methoxyphenyl)-(2-bromophenyl)methanone
CID 138970439
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 130319279
(2-bromo-5-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 105079993
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
(2-methoxyphenyl) 2-bromo-5-methoxybenzoate
CID 8778433
(2-bromo-5-methoxyphenyl)-(4-bromothiophen-3-yl)methanone
CID 105116061

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one (CID 105110975) is 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one is C=CC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one?
The InChIKey is BGUXJLCMBSZDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-3-10(12)8-6-7(13-2)4-5-9(8)11/h3-6H,1H2,2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one?
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one has a molecular weight of 241.08 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 105110975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).