dimethyl 2-phenyliminopropanedioate

C11H11NO4 — CID 13331461

IUPACdimethyl 2-phenyliminopropanedioate
SMILESCOC(=O)C(=Nc1ccccc1)C(=O)OC
InChIInChI=1S/C11H11NO4/c1-15-10(13)9(11(14)16-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyKANKGFWPVTZESX-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.11
Rot. Bonds3

About dimethyl 2-phenyliminopropanedioate

dimethyl 2-phenyliminopropanedioate (PubChem CID 13331461) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is dimethyl 2-phenyliminopropanedioate.

Molecular Properties

Compound Namedimethyl 2-phenyliminopropanedioate
PubChem CID13331461
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namedimethyl 2-phenyliminopropanedioate
SMILESCOC(=O)C(=Nc1ccccc1)C(=O)OC
InChIInChI=1S/C11H11NO4/c1-15-10(13)9(11(14)16-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyKANKGFWPVTZESX-UHFFFAOYSA-N
XLogP1.11
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenyliminopropanedioate?
The IUPAC name of dimethyl 2-phenyliminopropanedioate (CID 13331461) is dimethyl 2-phenyliminopropanedioate.
What is the SMILES notation for dimethyl 2-phenyliminopropanedioate?
The canonical SMILES for dimethyl 2-phenyliminopropanedioate is COC(=O)C(=Nc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-phenyliminopropanedioate?
The InChIKey is KANKGFWPVTZESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-15-10(13)9(11(14)16-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of dimethyl 2-phenyliminopropanedioate?
dimethyl 2-phenyliminopropanedioate has a molecular weight of 221.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenyliminopropanedioate is sourced from PubChem (CID 13331461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).