2-oxidoiminobutanedioic acid

C4H4NO5- — CID 141076392

IUPAC2-oxidoiminobutanedioic acid
SMILESO=C(O)CC(=N[O-])C(=O)O
InChIInChI=1S/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h10H,1H2,(H,6,7)(H,8,9)/p-1
InChIKeySVYFTMFOIYMVCO-UHFFFAOYSA-M
MW146.08 g/mol
LogP-0.52
Rot. Bonds3

About 2-oxidoiminobutanedioic acid

2-oxidoiminobutanedioic acid (PubChem CID 141076392) has the molecular formula C4H4NO5- and a molecular weight of 146.08 g/mol. Its IUPAC name is 2-oxidoiminobutanedioic acid.

Molecular Properties

Compound Name2-oxidoiminobutanedioic acid
PubChem CID141076392
Molecular FormulaC4H4NO5-
Molecular Weight146.08 g/mol
Exact Mass146.01
IUPAC Name2-oxidoiminobutanedioic acid
SMILESO=C(O)CC(=N[O-])C(=O)O
InChIInChI=1S/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h10H,1H2,(H,6,7)(H,8,9)/p-1
InChIKeySVYFTMFOIYMVCO-UHFFFAOYSA-M
XLogP-0.52
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.08
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxidoiminobutanedioic acid?
The IUPAC name of 2-oxidoiminobutanedioic acid (CID 141076392) is 2-oxidoiminobutanedioic acid.
What is the SMILES notation for 2-oxidoiminobutanedioic acid?
The canonical SMILES for 2-oxidoiminobutanedioic acid is O=C(O)CC(=N[O-])C(=O)O.
What is the InChIKey of 2-oxidoiminobutanedioic acid?
The InChIKey is SVYFTMFOIYMVCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5NO5/c6-3(7)1-2(5-10)4(8)9/h10H,1H2,(H,6,7)(H,8,9)/p-1.
What are the key properties of 2-oxidoiminobutanedioic acid?
2-oxidoiminobutanedioic acid has a molecular weight of 146.08 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxidoiminobutanedioic acid is sourced from PubChem (CID 141076392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).