sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid

C8H12NNaO9 — CID 172995218

IUPACsodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid
SMILESO=C(O)CC(=NO)C(=O)O.O=C(O)CCC(=O)O.[H-].[Na+]
InChIInChI=1S/C4H5NO5.C4H6O4.Na.H/c6-3(7)1-2(5-10)4(8)9;5-3(6)1-2-4(7)8;;/h10H,1H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1
InChIKeyMHSGZAWPBWVKPF-UHFFFAOYSA-N
MW289.17 g/mol
LogP-3.57
Rot. Bonds6

About sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid

sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid (PubChem CID 172995218) has the molecular formula C8H12NNaO9 and a molecular weight of 289.17 g/mol. Its IUPAC name is sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid.

Molecular Properties

Compound Namesodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid
PubChem CID172995218
Molecular FormulaC8H12NNaO9
Molecular Weight289.17 g/mol
Exact Mass289.04
IUPAC Namesodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid
SMILESO=C(O)CC(=NO)C(=O)O.O=C(O)CCC(=O)O.[H-].[Na+]
InChIInChI=1S/C4H5NO5.C4H6O4.Na.H/c6-3(7)1-2(5-10)4(8)9;5-3(6)1-2-4(7)8;;/h10H,1H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1
InChIKeyMHSGZAWPBWVKPF-UHFFFAOYSA-N
XLogP-3.57
TPSA181.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 5-3.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;butanedioic acid;hydride;trihydrate
CID 173259329
sodium;butanedioic acid;hydride;iron
CID 173304011
trisodium;butanedioic acid
CID 175698490
2-oxidoiminobutanedioic acid
CID 141076392
(2E)-2-oxidoiminopentanedioic acid
CID 54724015
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);carbonic acid
CID 159577506
azane;butanedioic acid
CID 87070561
(2E)-5-amino-2-hydroxyiminopentanoic acid
CID 15030766
2-hydroxyiminoheptanoic acid
CID 134822061
3-oxohexanedioic acid;sulfane
CID 174916165

Frequently Asked Questions

What is the IUPAC name of sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid?
The IUPAC name of sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid (CID 172995218) is sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid.
What is the SMILES notation for sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid?
The canonical SMILES for sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid is O=C(O)CC(=NO)C(=O)O.O=C(O)CCC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid?
The InChIKey is MHSGZAWPBWVKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO5.C4H6O4.Na.H/c6-3(7)1-2(5-10)4(8)9;5-3(6)1-2-4(7)8;;/h10H,1H2,(H,6,7)(H,8,9);1-2H2,(H,5,6)(H,7,8);;/q;;+1;-1.
What are the key properties of sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid?
sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid has a molecular weight of 289.17 g/mol, XLogP of -3.57, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid is sourced from PubChem (CID 172995218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).