dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate

C13H11NO5 — CID 134893240

IUPACdimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate
SMILESCOC(=O)C(=C=O)/C(=N/c1ccccc1)C(=O)OC
InChIInChI=1S/C13H11NO5/c1-18-12(16)10(8-15)11(13(17)19-2)14-9-6-4-3-5-7-9/h3-7H,1-2H3/b14-11-
InChIKeyZUYYGWBGPFEXFO-KAMYIIQDSA-N
MW261.23 g/mol
LogP0.86
Rot. Bonds4

About dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate

dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate (PubChem CID 134893240) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate
PubChem CID134893240
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Namedimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate
SMILESCOC(=O)C(=C=O)/C(=N/c1ccccc1)C(=O)OC
InChIInChI=1S/C13H11NO5/c1-18-12(16)10(8-15)11(13(17)19-2)14-9-6-4-3-5-7-9/h3-7H,1-2H3/b14-11-
InChIKeyZUYYGWBGPFEXFO-KAMYIIQDSA-N
XLogP0.86
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate?
The IUPAC name of dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate (CID 134893240) is dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate.
What is the SMILES notation for dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate?
The canonical SMILES for dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate is COC(=O)C(=C=O)/C(=N/c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate?
The InChIKey is ZUYYGWBGPFEXFO-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H11NO5/c1-18-12(16)10(8-15)11(13(17)19-2)14-9-6-4-3-5-7-9/h3-7H,1-2H3/b14-11-.
What are the key properties of dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate?
dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate has a molecular weight of 261.23 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate is sourced from PubChem (CID 134893240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).