2-oxalocyclopenta-2,4-diene-1-carboxylic acid

C8H6O5 — CID 146361988

IUPAC2-oxalocyclopenta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C(=O)C1=CC=CC1C(=O)O
InChIInChI=1S/C8H6O5/c9-6(8(12)13)4-2-1-3-5(4)7(10)11/h1-3,5H,(H,10,11)(H,12,13)
InChIKeyMZKMOMTUSOGLRK-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.16
Rot. Bonds3

About 2-oxalocyclopenta-2,4-diene-1-carboxylic acid

2-oxalocyclopenta-2,4-diene-1-carboxylic acid (PubChem CID 146361988) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 2-oxalocyclopenta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-oxalocyclopenta-2,4-diene-1-carboxylic acid
PubChem CID146361988
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name2-oxalocyclopenta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C(=O)C1=CC=CC1C(=O)O
InChIInChI=1S/C8H6O5/c9-6(8(12)13)4-2-1-3-5(4)7(10)11/h1-3,5H,(H,10,11)(H,12,13)
InChIKeyMZKMOMTUSOGLRK-UHFFFAOYSA-N
XLogP-0.16
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxycyclopenta-2,4-diene-1-carboxylic acid
CID 174889379
1-(2-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 13152392
1H-benzo[7]annulene-1-carboxylic acid
CID 140604884
2-prop-2-enylcyclopenta-2,4-diene-1-carboxylic acid
CID 101454997
6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
5-[2-(4-carboxybutanoyl)cyclopenta-2,4-dien-1-yl]-5-oxopentanoic acid
CID 174341603
6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 87282734
6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid
CID 88639766
5-methyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid;2-oxo-3-phenylpropanoic acid
CID 159269206
2,6-difluorocyclohexa-2,4-dien-1-ol
CID 173042954
2-(butoxymethylidene)cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175200308
methyl 5-[2-(5-methoxy-5-oxopentanoyl)cyclopenta-2,4-dien-1-yl]-5-oxopentanoate
CID 174384026

Frequently Asked Questions

What is the IUPAC name of 2-oxalocyclopenta-2,4-diene-1-carboxylic acid?
The IUPAC name of 2-oxalocyclopenta-2,4-diene-1-carboxylic acid (CID 146361988) is 2-oxalocyclopenta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 2-oxalocyclopenta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 2-oxalocyclopenta-2,4-diene-1-carboxylic acid is O=C(O)C(=O)C1=CC=CC1C(=O)O.
What is the InChIKey of 2-oxalocyclopenta-2,4-diene-1-carboxylic acid?
The InChIKey is MZKMOMTUSOGLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-6(8(12)13)4-2-1-3-5(4)7(10)11/h1-3,5H,(H,10,11)(H,12,13).
What are the key properties of 2-oxalocyclopenta-2,4-diene-1-carboxylic acid?
2-oxalocyclopenta-2,4-diene-1-carboxylic acid has a molecular weight of 182.13 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxalocyclopenta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 146361988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).