3-oxo-4H-chromene-2,8-dicarboxylic acid

C11H8O6 — CID 175885816

IUPAC3-oxo-4H-chromene-2,8-dicarboxylic acid
SMILESO=C(O)c1cccc2c1OC(C(=O)O)C(=O)C2
InChIInChI=1S/C11H8O6/c12-7-4-5-2-1-3-6(10(13)14)8(5)17-9(7)11(15)16/h1-3,9H,4H2,(H,13,14)(H,15,16)
InChIKeyPZWNLXGIDFHZPS-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.34
Rot. Bonds2

About 3-oxo-4H-chromene-2,8-dicarboxylic acid

3-oxo-4H-chromene-2,8-dicarboxylic acid (PubChem CID 175885816) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is 3-oxo-4H-chromene-2,8-dicarboxylic acid.

Molecular Properties

Compound Name3-oxo-4H-chromene-2,8-dicarboxylic acid
PubChem CID175885816
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name3-oxo-4H-chromene-2,8-dicarboxylic acid
SMILESO=C(O)c1cccc2c1OC(C(=O)O)C(=O)C2
InChIInChI=1S/C11H8O6/c12-7-4-5-2-1-3-6(10(13)14)8(5)17-9(7)11(15)16/h1-3,9H,4H2,(H,13,14)(H,15,16)
InChIKeyPZWNLXGIDFHZPS-UHFFFAOYSA-N
XLogP0.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 152554866
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9,10-dihydroanthracene-1-carboxylic acid
CID 22643690
4-oxo-2-propan-2-yl-2,3-dihydrochromene-5-carboxylic acid
CID 139898999
(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153149686
9H-xanthene-4,5-dicarboxamide
CID 162768624
4-oxo-2-(2-phenylethyl)-2,3-dihydrochromene-8-carboxylic acid
CID 139898972
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
4-[4-(aminomethyl)benzoyl]imino-3,3-dihydroxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid
CID 171918786
7-hydroxy-8-oxo-6,7-dihydro-5H-naphthalene-1-carboxylic acid
CID 12676397
1-methyl-2-oxo-3H-indole-7-carboxylic acid
CID 46941532

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-chromene-2,8-dicarboxylic acid?
The IUPAC name of 3-oxo-4H-chromene-2,8-dicarboxylic acid (CID 175885816) is 3-oxo-4H-chromene-2,8-dicarboxylic acid.
What is the SMILES notation for 3-oxo-4H-chromene-2,8-dicarboxylic acid?
The canonical SMILES for 3-oxo-4H-chromene-2,8-dicarboxylic acid is O=C(O)c1cccc2c1OC(C(=O)O)C(=O)C2.
What is the InChIKey of 3-oxo-4H-chromene-2,8-dicarboxylic acid?
The InChIKey is PZWNLXGIDFHZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c12-7-4-5-2-1-3-6(10(13)14)8(5)17-9(7)11(15)16/h1-3,9H,4H2,(H,13,14)(H,15,16).
What are the key properties of 3-oxo-4H-chromene-2,8-dicarboxylic acid?
3-oxo-4H-chromene-2,8-dicarboxylic acid has a molecular weight of 236.18 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-chromene-2,8-dicarboxylic acid is sourced from PubChem (CID 175885816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).