3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid

C9H10N2O5 — CID 21121227

IUPAC3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCc2[nH][nH]c(=O)c2C1
InChIInChI=1S/C9H10N2O5/c12-6-4-3-9(7(13)14,8(15)16)2-1-5(4)10-11-6/h1-3H2,(H,13,14)(H,15,16)(H2,10,11,12)
InChIKeyJGVHSSOIVVLKHG-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.65
Rot. Bonds2

About 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid

3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid (PubChem CID 21121227) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid.

Molecular Properties

Compound Name3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid
PubChem CID21121227
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCc2[nH][nH]c(=O)c2C1
InChIInChI=1S/C9H10N2O5/c12-6-4-3-9(7(13)14,8(15)16)2-1-5(4)10-11-6/h1-3H2,(H,13,14)(H,15,16)(H2,10,11,12)
InChIKeyJGVHSSOIVVLKHG-UHFFFAOYSA-N
XLogP-0.65
TPSA123.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid?
The IUPAC name of 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid (CID 21121227) is 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid.
What is the SMILES notation for 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid?
The canonical SMILES for 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid is O=C(O)C1(C(=O)O)CCc2[nH][nH]c(=O)c2C1.
What is the InChIKey of 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid?
The InChIKey is JGVHSSOIVVLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c12-6-4-3-9(7(13)14,8(15)16)2-1-5(4)10-11-6/h1-3H2,(H,13,14)(H,15,16)(H2,10,11,12).
What are the key properties of 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid?
3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid has a molecular weight of 226.19 g/mol, XLogP of -0.65, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,4,6,7-tetrahydro-1H-indazole-5,5-dicarboxylic acid is sourced from PubChem (CID 21121227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).