3-(5-bromo-2-hydroxyphenyl)prop-2-enal

C9H7BrO2 — CID 73179999

IUPAC3-(5-bromo-2-hydroxyphenyl)prop-2-enal
SMILESO=CC=Cc1cc(Br)ccc1O
InChIInChI=1S/C9H7BrO2/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-6,12H
InChIKeyAYYJTVGCKLGFPN-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.37
Rot. Bonds2

About 3-(5-bromo-2-hydroxyphenyl)prop-2-enal

3-(5-bromo-2-hydroxyphenyl)prop-2-enal (PubChem CID 73179999) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 3-(5-bromo-2-hydroxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(5-bromo-2-hydroxyphenyl)prop-2-enal
PubChem CID73179999
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name3-(5-bromo-2-hydroxyphenyl)prop-2-enal
SMILESO=CC=Cc1cc(Br)ccc1O
InChIInChI=1S/C9H7BrO2/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-6,12H
InChIKeyAYYJTVGCKLGFPN-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]phenol
CID 23471173
N-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]formamide
CID 14800296
4-bromo-2-[(E)-3-hydroxyprop-1-enyl]phenol
CID 12641145
4-bromo-2-(3-chloroprop-1-enyl)phenol
CID 169478320
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
2-(5-bromo-2-hydroxyphenyl)ethenone
CID 176516988
3-[2-(2,6-dihydroxyphenyl)phenyl]prop-2-enal
CID 153436241
3-(4-fluoro-2-hydroxyphenyl)prop-2-enal
CID 169458747
dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate
CID 71544791
2-amino-2-methylpropane-1,3-diol;5-bromo-2-hydroxybenzaldehyde
CID 174749631
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
2-hydroxy-4-(3-oxoprop-1-enyl)benzaldehyde
CID 169458960

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-hydroxyphenyl)prop-2-enal?
The IUPAC name of 3-(5-bromo-2-hydroxyphenyl)prop-2-enal (CID 73179999) is 3-(5-bromo-2-hydroxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(5-bromo-2-hydroxyphenyl)prop-2-enal?
The canonical SMILES for 3-(5-bromo-2-hydroxyphenyl)prop-2-enal is O=CC=Cc1cc(Br)ccc1O.
What is the InChIKey of 3-(5-bromo-2-hydroxyphenyl)prop-2-enal?
The InChIKey is AYYJTVGCKLGFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-6,12H.
What are the key properties of 3-(5-bromo-2-hydroxyphenyl)prop-2-enal?
3-(5-bromo-2-hydroxyphenyl)prop-2-enal has a molecular weight of 227.06 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-hydroxyphenyl)prop-2-enal is sourced from PubChem (CID 73179999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).