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

C9H7BrO2 — CID 13285279

IUPAC(E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal
SMILESO=C/C=C/c1cc(Br)ccc1O
InChIInChI=1S/C9H7BrO2/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-6,12H/b2-1+
InChIKeyAYYJTVGCKLGFPN-OWOJBTEDSA-N
MW227.06 g/mol
LogP2.37
Rot. Bonds2

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

(E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal (PubChem CID 13285279) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal
PubChem CID13285279
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name(E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal
SMILESO=C/C=C/c1cc(Br)ccc1O
InChIInChI=1S/C9H7BrO2/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-6,12H/b2-1+
InChIKeyAYYJTVGCKLGFPN-OWOJBTEDSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal (CID 13285279) is (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal is O=C/C=C/c1cc(Br)ccc1O.
What is the InChIKey of (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal?
The InChIKey is AYYJTVGCKLGFPN-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-8-3-4-9(12)7(6-8)2-1-5-11/h1-6,12H/b2-1+.
What are the key properties of (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal?
(E)-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 (E)-3-(5-bromo-2-hydroxyphenyl)prop-2-enal is sourced from PubChem (CID 13285279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).