6,8-dichloro-2-oxochromene-3-carboxylic acid

C10H4Cl2O4 — CID 657910

IUPAC6,8-dichloro-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C10H4Cl2O4/c11-5-1-4-2-6(9(13)14)10(15)16-8(4)7(12)3-5/h1-3H,(H,13,14)
InChIKeyWJEHZKIVHXRVSR-UHFFFAOYSA-N
MW259.04 g/mol
LogP2.80
Rot. Bonds1

About 6,8-dichloro-2-oxochromene-3-carboxylic acid

6,8-dichloro-2-oxochromene-3-carboxylic acid (PubChem CID 657910) has the molecular formula C10H4Cl2O4 and a molecular weight of 259.04 g/mol. Its IUPAC name is 6,8-dichloro-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-2-oxochromene-3-carboxylic acid
PubChem CID657910
Molecular FormulaC10H4Cl2O4
Molecular Weight259.04 g/mol
Exact Mass257.95
IUPAC Name6,8-dichloro-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C10H4Cl2O4/c11-5-1-4-2-6(9(13)14)10(15)16-8(4)7(12)3-5/h1-3H,(H,13,14)
InChIKeyWJEHZKIVHXRVSR-UHFFFAOYSA-N
XLogP2.80
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.04
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-2-oxochromene-3-carboxylic acid (CID 657910) is 6,8-dichloro-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-2-oxochromene-3-carboxylic acid?
The InChIKey is WJEHZKIVHXRVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2O4/c11-5-1-4-2-6(9(13)14)10(15)16-8(4)7(12)3-5/h1-3H,(H,13,14).
What are the key properties of 6,8-dichloro-2-oxochromene-3-carboxylic acid?
6,8-dichloro-2-oxochromene-3-carboxylic acid has a molecular weight of 259.04 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 657910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).