dimethyl 2-hydroxyiminopropanedioate

C5H7NO5 — CID 6399477

IUPACdimethyl 2-hydroxyiminopropanedioate
SMILESCOC(=O)C(=NO)C(=O)OC
InChIInChI=1S/C5H7NO5/c1-10-4(7)3(6-9)5(8)11-2/h9H,1-2H3
InChIKeyGLFGXQYUPFIXJV-UHFFFAOYSA-N
MW161.11 g/mol
LogP-0.84
Rot. Bonds2

About dimethyl 2-hydroxyiminopropanedioate

dimethyl 2-hydroxyiminopropanedioate (PubChem CID 6399477) has the molecular formula C5H7NO5 and a molecular weight of 161.11 g/mol. Its IUPAC name is dimethyl 2-hydroxyiminopropanedioate.

Molecular Properties

Compound Namedimethyl 2-hydroxyiminopropanedioate
PubChem CID6399477
Molecular FormulaC5H7NO5
Molecular Weight161.11 g/mol
Exact Mass161.03
IUPAC Namedimethyl 2-hydroxyiminopropanedioate
SMILESCOC(=O)C(=NO)C(=O)OC
InChIInChI=1S/C5H7NO5/c1-10-4(7)3(6-9)5(8)11-2/h9H,1-2H3
InChIKeyGLFGXQYUPFIXJV-UHFFFAOYSA-N
XLogP-0.84
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.11
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

What is the IUPAC name of dimethyl 2-hydroxyiminopropanedioate?
The IUPAC name of dimethyl 2-hydroxyiminopropanedioate (CID 6399477) is dimethyl 2-hydroxyiminopropanedioate.
What is the SMILES notation for dimethyl 2-hydroxyiminopropanedioate?
The canonical SMILES for dimethyl 2-hydroxyiminopropanedioate is COC(=O)C(=NO)C(=O)OC.
What is the InChIKey of dimethyl 2-hydroxyiminopropanedioate?
The InChIKey is GLFGXQYUPFIXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO5/c1-10-4(7)3(6-9)5(8)11-2/h9H,1-2H3.
What are the key properties of dimethyl 2-hydroxyiminopropanedioate?
dimethyl 2-hydroxyiminopropanedioate has a molecular weight of 161.11 g/mol, XLogP of -0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-hydroxyiminopropanedioate is sourced from PubChem (CID 6399477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).