ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate

C6H10N2O4 — CID 14075610

IUPACethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
SMILESCCOC(=O)/C(=N/OC)C(N)=O
InChIInChI=1S/C6H10N2O4/c1-3-12-6(10)4(5(7)9)8-11-2/h3H2,1-2H3,(H2,7,9)/b8-4+
InChIKeyDULKPTGAQWULDD-XBXARRHUSA-N
MW174.16 g/mol
LogP-0.96
Rot. Bonds4

About ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate

ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate (PubChem CID 14075610) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
PubChem CID14075610
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Nameethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate
SMILESCCOC(=O)/C(=N/OC)C(N)=O
InChIInChI=1S/C6H10N2O4/c1-3-12-6(10)4(5(7)9)8-11-2/h3H2,1-2H3,(H2,7,9)/b8-4+
InChIKeyDULKPTGAQWULDD-XBXARRHUSA-N
XLogP-0.96
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (2Z)-3-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-3-oxopropanoate
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CID 159370772
CID 159370772
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CID 6400145
ethyl 2-methoxyimino-5,5-dimethyl-4-oxohexanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate?
The IUPAC name of ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate (CID 14075610) is ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate.
What is the SMILES notation for ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate?
The canonical SMILES for ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate is CCOC(=O)/C(=N/OC)C(N)=O.
What is the InChIKey of ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate?
The InChIKey is DULKPTGAQWULDD-XBXARRHUSA-N. The full InChI is InChI=1S/C6H10N2O4/c1-3-12-6(10)4(5(7)9)8-11-2/h3H2,1-2H3,(H2,7,9)/b8-4+.
What are the key properties of ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate?
ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate has a molecular weight of 174.16 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-amino-2-methoxyimino-3-oxopropanoate is sourced from PubChem (CID 14075610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).