2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal

C11H9BrO2 — CID 142460043

IUPAC2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal
SMILESC=C(O)c1cc(Br)ccc1C(=C)C=O
InChIInChI=1S/C11H9BrO2/c1-7(6-13)10-4-3-9(12)5-11(10)8(2)14/h3-6,14H,1-2H2
InChIKeyXLWRXUGIWXXFSI-UHFFFAOYSA-N
MW253.09 g/mol
LogP3.19
Rot. Bonds3

About 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal

2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal (PubChem CID 142460043) has the molecular formula C11H9BrO2 and a molecular weight of 253.09 g/mol. Its IUPAC name is 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal.

Molecular Properties

Compound Name2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal
PubChem CID142460043
Molecular FormulaC11H9BrO2
Molecular Weight253.09 g/mol
Exact Mass251.98
IUPAC Name2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal
SMILESC=C(O)c1cc(Br)ccc1C(=C)C=O
InChIInChI=1S/C11H9BrO2/c1-7(6-13)10-4-3-9(12)5-11(10)8(2)14/h3-6,14H,1-2H2
InChIKeyXLWRXUGIWXXFSI-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-bromoprop-2-enylamino)benzoic acid
CID 114895980
(Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane
CID 143263053
4-bromobenzene-1,2-dicarbonyl chloride
CID 14784692
2,4-dibromobenzoic acid
CID 11896
5-bromo-2-(prop-2-enoylamino)benzoic acid
CID 62072766
5-bromo-2-(carbamoylamino)benzoic acid
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4-[4-bromo-2-(1-phenylethenyl)phenoxy]butanal
CID 143141717
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
5-bromo-2-(2-bromoacetyl)benzoic acid
CID 91882524
1-[5-bromo-2-hydroxy-3-(1-hydroxyethenyl)phenyl]ethanone
CID 89085878
4-bromo-1-chloro-2-prop-1-en-2-ylbenzene
CID 68562751

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal?
The IUPAC name of 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal (CID 142460043) is 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal.
What is the SMILES notation for 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal?
The canonical SMILES for 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal is C=C(O)c1cc(Br)ccc1C(=C)C=O.
What is the InChIKey of 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal?
The InChIKey is XLWRXUGIWXXFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c1-7(6-13)10-4-3-9(12)5-11(10)8(2)14/h3-6,14H,1-2H2.
What are the key properties of 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal?
2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal has a molecular weight of 253.09 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(1-hydroxyethenyl)phenyl]prop-2-enal is sourced from PubChem (CID 142460043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).