acetic acid;diethyl 2-hydroxyiminopropanedioate

C9H15NO7 — CID 6400145

IUPACacetic acid;diethyl 2-hydroxyiminopropanedioate
SMILESCC(=O)O.CCOC(=O)C(=NO)C(=O)OCC
InChIInChI=1S/C7H11NO5.C2H4O2/c1-3-12-6(9)5(8-11)7(10)13-4-2;1-2(3)4/h11H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyZPQZOMDYJNIUBC-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.03
Rot. Bonds4

About acetic acid;diethyl 2-hydroxyiminopropanedioate

acetic acid;diethyl 2-hydroxyiminopropanedioate (PubChem CID 6400145) has the molecular formula C9H15NO7 and a molecular weight of 249.22 g/mol. Its IUPAC name is acetic acid;diethyl 2-hydroxyiminopropanedioate.

Molecular Properties

Compound Nameacetic acid;diethyl 2-hydroxyiminopropanedioate
PubChem CID6400145
Molecular FormulaC9H15NO7
Molecular Weight249.22 g/mol
Exact Mass249.08
IUPAC Nameacetic acid;diethyl 2-hydroxyiminopropanedioate
SMILESCC(=O)O.CCOC(=O)C(=NO)C(=O)OCC
InChIInChI=1S/C7H11NO5.C2H4O2/c1-3-12-6(9)5(8-11)7(10)13-4-2;1-2(3)4/h11H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyZPQZOMDYJNIUBC-UHFFFAOYSA-N
XLogP0.03
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl (2Z)-2-hydroxyimino-3-methylbut-3-enoate
CID 134961994
ethyl 2-hydroxyiminopropanoate
CID 6399798
diethyl 2-methyliminopropanedioate
CID 86205419
ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate
CID 177343423
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
ethyl 2-oxopropanoate;nitrous acid
CID 174912891
ethyl (2Z)-2-hydrazinylidene-3-sulfanylidenebutanoate
CID 178119095
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
CID 159689459
CID 159689459

Frequently Asked Questions

What is the IUPAC name of acetic acid;diethyl 2-hydroxyiminopropanedioate?
The IUPAC name of acetic acid;diethyl 2-hydroxyiminopropanedioate (CID 6400145) is acetic acid;diethyl 2-hydroxyiminopropanedioate.
What is the SMILES notation for acetic acid;diethyl 2-hydroxyiminopropanedioate?
The canonical SMILES for acetic acid;diethyl 2-hydroxyiminopropanedioate is CC(=O)O.CCOC(=O)C(=NO)C(=O)OCC.
What is the InChIKey of acetic acid;diethyl 2-hydroxyiminopropanedioate?
The InChIKey is ZPQZOMDYJNIUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5.C2H4O2/c1-3-12-6(9)5(8-11)7(10)13-4-2;1-2(3)4/h11H,3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;diethyl 2-hydroxyiminopropanedioate?
acetic acid;diethyl 2-hydroxyiminopropanedioate has a molecular weight of 249.22 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;diethyl 2-hydroxyiminopropanedioate is sourced from PubChem (CID 6400145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).