5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde

C9H7BrO2 — CID 146267179

IUPAC5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde
SMILESO=Cc1c(O)cc(Br)c2c1CC2
InChIInChI=1S/C9H7BrO2/c10-8-3-9(12)7(4-11)5-1-2-6(5)8/h3-4,12H,1-2H2
InChIKeyWREAKZRCRKASMC-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.07
Rot. Bonds1

About 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde

5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde (PubChem CID 146267179) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde.

Molecular Properties

Compound Name5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde
PubChem CID146267179
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde
SMILESO=Cc1c(O)cc(Br)c2c1CC2
InChIInChI=1S/C9H7BrO2/c10-8-3-9(12)7(4-11)5-1-2-6(5)8/h3-4,12H,1-2H2
InChIKeyWREAKZRCRKASMC-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde?
The IUPAC name of 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde (CID 146267179) is 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde.
What is the SMILES notation for 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde?
The canonical SMILES for 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde is O=Cc1c(O)cc(Br)c2c1CC2.
What is the InChIKey of 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde?
The InChIKey is WREAKZRCRKASMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-8-3-9(12)7(4-11)5-1-2-6(5)8/h3-4,12H,1-2H2.
What are the key properties of 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde?
5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde has a molecular weight of 227.06 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxybicyclo[4.2.0]octa-1,3,5-triene-2-carbaldehyde is sourced from PubChem (CID 146267179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).