6-bromo-4-chloro-2-oxochromene-3-carbaldehyde

C10H4BrClO3 — CID 4649129

IUPAC6-bromo-4-chloro-2-oxochromene-3-carbaldehyde
SMILESO=Cc1c(Cl)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C10H4BrClO3/c11-5-1-2-8-6(3-5)9(12)7(4-13)10(14)15-8/h1-4H
InChIKeyIODFACUSJKQFGW-UHFFFAOYSA-N
MW287.50 g/mol
LogP3.02
Rot. Bonds1

About 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde

6-bromo-4-chloro-2-oxochromene-3-carbaldehyde (PubChem CID 4649129) has the molecular formula C10H4BrClO3 and a molecular weight of 287.50 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-4-chloro-2-oxochromene-3-carbaldehyde
PubChem CID4649129
Molecular FormulaC10H4BrClO3
Molecular Weight287.50 g/mol
Exact Mass285.90
IUPAC Name6-bromo-4-chloro-2-oxochromene-3-carbaldehyde
SMILESO=Cc1c(Cl)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C10H4BrClO3/c11-5-1-2-8-6(3-5)9(12)7(4-13)10(14)15-8/h1-4H
InChIKeyIODFACUSJKQFGW-UHFFFAOYSA-N
XLogP3.02
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde?
The IUPAC name of 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde (CID 4649129) is 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde.
What is the SMILES notation for 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde?
The canonical SMILES for 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde is O=Cc1c(Cl)c2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde?
The InChIKey is IODFACUSJKQFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClO3/c11-5-1-2-8-6(3-5)9(12)7(4-13)10(14)15-8/h1-4H.
What are the key properties of 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde?
6-bromo-4-chloro-2-oxochromene-3-carbaldehyde has a molecular weight of 287.50 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-2-oxochromene-3-carbaldehyde is sourced from PubChem (CID 4649129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).