6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid

C10H7ClO4 — CID 175653078

IUPAC6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)ccc2OC1=O
InChIInChI=1S/C10H7ClO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-3,7H,4H2,(H,12,13)
InChIKeyHNZGIDDAQGOTML-UHFFFAOYSA-N
MW226.61 g/mol
LogP1.50
Rot. Bonds1

About 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid

6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid (PubChem CID 175653078) has the molecular formula C10H7ClO4 and a molecular weight of 226.61 g/mol. Its IUPAC name is 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid
PubChem CID175653078
Molecular FormulaC10H7ClO4
Molecular Weight226.61 g/mol
Exact Mass226.00
IUPAC Name6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1Cc2cc(Cl)ccc2OC1=O
InChIInChI=1S/C10H7ClO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-3,7H,4H2,(H,12,13)
InChIKeyHNZGIDDAQGOTML-UHFFFAOYSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.61
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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6,8-dimethyl-2-oxo-3,4-dihydrochromene-3-carboxylic acid
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3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
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6-chloro-4H-1,3-benzodioxin-2-one
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid (CID 175653078) is 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid is O=C(O)C1Cc2cc(Cl)ccc2OC1=O.
What is the InChIKey of 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid?
The InChIKey is HNZGIDDAQGOTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-3,7H,4H2,(H,12,13).
What are the key properties of 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid?
6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid has a molecular weight of 226.61 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 175653078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).