5-bromo-4-oxochromene-3-carbaldehyde

C10H5BrO3 — CID 71414464

IUPAC5-bromo-4-oxochromene-3-carbaldehyde
SMILESO=Cc1coc2cccc(Br)c2c1=O
InChIInChI=1S/C10H5BrO3/c11-7-2-1-3-8-9(7)10(13)6(4-12)5-14-8/h1-5H
InChIKeyCGVXSNLTRYHWLU-UHFFFAOYSA-N
MW253.05 g/mol
LogP2.37
Rot. Bonds1

About 5-bromo-4-oxochromene-3-carbaldehyde

5-bromo-4-oxochromene-3-carbaldehyde (PubChem CID 71414464) has the molecular formula C10H5BrO3 and a molecular weight of 253.05 g/mol. Its IUPAC name is 5-bromo-4-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-4-oxochromene-3-carbaldehyde
PubChem CID71414464
Molecular FormulaC10H5BrO3
Molecular Weight253.05 g/mol
Exact Mass251.94
IUPAC Name5-bromo-4-oxochromene-3-carbaldehyde
SMILESO=Cc1coc2cccc(Br)c2c1=O
InChIInChI=1S/C10H5BrO3/c11-7-2-1-3-8-9(7)10(13)6(4-12)5-14-8/h1-5H
InChIKeyCGVXSNLTRYHWLU-UHFFFAOYSA-N
XLogP2.37
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.05
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4-oxochromene-3-carbaldehyde?
The IUPAC name of 5-bromo-4-oxochromene-3-carbaldehyde (CID 71414464) is 5-bromo-4-oxochromene-3-carbaldehyde.
What is the SMILES notation for 5-bromo-4-oxochromene-3-carbaldehyde?
The canonical SMILES for 5-bromo-4-oxochromene-3-carbaldehyde is O=Cc1coc2cccc(Br)c2c1=O.
What is the InChIKey of 5-bromo-4-oxochromene-3-carbaldehyde?
The InChIKey is CGVXSNLTRYHWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrO3/c11-7-2-1-3-8-9(7)10(13)6(4-12)5-14-8/h1-5H.
What are the key properties of 5-bromo-4-oxochromene-3-carbaldehyde?
5-bromo-4-oxochromene-3-carbaldehyde has a molecular weight of 253.05 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-oxochromene-3-carbaldehyde is sourced from PubChem (CID 71414464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).