dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate

C14H11NO6 — CID 15401817

IUPACdimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C14H11NO6/c1-20-13(18)9-10(14(19)21-2)15(12(17)11(9)16)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyDTDGAYDYOODVHD-UHFFFAOYSA-N
MW289.24 g/mol
LogP0.20
Rot. Bonds3

About dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate

dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate (PubChem CID 15401817) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate
PubChem CID15401817
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Namedimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C14H11NO6/c1-20-13(18)9-10(14(19)21-2)15(12(17)11(9)16)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyDTDGAYDYOODVHD-UHFFFAOYSA-N
XLogP0.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate (CID 15401817) is dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(=O)C1=O.
What is the InChIKey of dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate?
The InChIKey is DTDGAYDYOODVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c1-20-13(18)9-10(14(19)21-2)15(12(17)11(9)16)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate?
dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate has a molecular weight of 289.24 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate is sourced from PubChem (CID 15401817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).