2-O-amino 1-O-carboxy oxalate

C3H3NO6 — CID 155682346

IUPAC2-O-amino 1-O-carboxy oxalate
SMILESNOC(=O)C(=O)OC(=O)O
InChIInChI=1S/C3H3NO6/c4-10-2(6)1(5)9-3(7)8/h4H2,(H,7,8)
InChIKeyJEMBKSSSHDVGRR-UHFFFAOYSA-N
MW149.06 g/mol
LogP-1.38
Rot. Bonds

About 2-O-amino 1-O-carboxy oxalate

2-O-amino 1-O-carboxy oxalate (PubChem CID 155682346) has the molecular formula C3H3NO6 and a molecular weight of 149.06 g/mol. Its IUPAC name is 2-O-amino 1-O-carboxy oxalate.

Molecular Properties

Compound Name2-O-amino 1-O-carboxy oxalate
PubChem CID155682346
Molecular FormulaC3H3NO6
Molecular Weight149.06 g/mol
Exact Mass149.00
IUPAC Name2-O-amino 1-O-carboxy oxalate
SMILESNOC(=O)C(=O)OC(=O)O
InChIInChI=1S/C3H3NO6/c4-10-2(6)1(5)9-3(7)8/h4H2,(H,7,8)
InChIKeyJEMBKSSSHDVGRR-UHFFFAOYSA-N
XLogP-1.38
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.06
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dicalcium;dicarboxy oxalate;hydride
CID 173334486
boric acid;diamino oxalate
CID 174898866
magnesium;amino carboxy carbonate;difluoride
CID 173150021
carboxy hydrogen carbonate;hydrochloride
CID 141485807
2-aminooxy-2-oxoacetic acid;propanoic acid
CID 174645946
dicalcium;carboxy hydrogen carbonate;hydride
CID 174530537
dicarboxy carbonate
CID 18671322
dicarboxy carbonate;manganese
CID 174775106
aluminum;tris(2-aminooxy-2-oxoacetate);titanium
CID 173298818
carboxy 2-methylidenehexanoate
CID 170167153
azane;dicarboxy carbonate;zinc
CID 174882061
carboxy hydrogen carbonate;dichloromethane
CID 88783649

Frequently Asked Questions

What is the IUPAC name of 2-O-amino 1-O-carboxy oxalate?
The IUPAC name of 2-O-amino 1-O-carboxy oxalate (CID 155682346) is 2-O-amino 1-O-carboxy oxalate.
What is the SMILES notation for 2-O-amino 1-O-carboxy oxalate?
The canonical SMILES for 2-O-amino 1-O-carboxy oxalate is NOC(=O)C(=O)OC(=O)O.
What is the InChIKey of 2-O-amino 1-O-carboxy oxalate?
The InChIKey is JEMBKSSSHDVGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NO6/c4-10-2(6)1(5)9-3(7)8/h4H2,(H,7,8).
What are the key properties of 2-O-amino 1-O-carboxy oxalate?
2-O-amino 1-O-carboxy oxalate has a molecular weight of 149.06 g/mol, XLogP of -1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-amino 1-O-carboxy oxalate is sourced from PubChem (CID 155682346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).