2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate

C9H13NO10 — CID 139065825

IUPAC2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate
SMILESO.O.O=C(O)C(=O)O.O=C([O-])C(=O)O.c1cc[nH+]cc1
InChIInChI=1S/C5H5N.2C2H2O4.2H2O/c1-2-4-6-5-3-1;2*3-1(4)2(5)6;;/h1-5H;2*(H,3,4)(H,5,6);2*1H2
InChIKeyDKPXHCQSGWPNRF-UHFFFAOYSA-N
MW295.20 g/mol
LogP-4.17
Rot. Bonds

About 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate

2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate (PubChem CID 139065825) has the molecular formula C9H13NO10 and a molecular weight of 295.20 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate
PubChem CID139065825
Molecular FormulaC9H13NO10
Molecular Weight295.20 g/mol
Exact Mass295.05
IUPAC Name2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate
SMILESO.O.O=C(O)C(=O)O.O=C([O-])C(=O)O.c1cc[nH+]cc1
InChIInChI=1S/C5H5N.2C2H2O4.2H2O/c1-2-4-6-5-3-1;2*3-1(4)2(5)6;;/h1-5H;2*(H,3,4)(H,5,6);2*1H2
InChIKeyDKPXHCQSGWPNRF-UHFFFAOYSA-N
XLogP-4.17
TPSA229.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 5-4.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate?
The IUPAC name of 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate (CID 139065825) is 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate?
The canonical SMILES for 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate is O.O.O=C(O)C(=O)O.O=C([O-])C(=O)O.c1cc[nH+]cc1.
What is the InChIKey of 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate?
The InChIKey is DKPXHCQSGWPNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.2C2H2O4.2H2O/c1-2-4-6-5-3-1;2*3-1(4)2(5)6;;/h1-5H;2*(H,3,4)(H,5,6);2*1H2.
What are the key properties of 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate?
2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate has a molecular weight of 295.20 g/mol, XLogP of -4.17, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;oxalic acid;pyridin-1-ium;dihydrate is sourced from PubChem (CID 139065825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).