dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate

C16H15NO7 — CID 135053058

IUPACdimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(OC)c2)C(=O)C1=O
InChIInChI=1S/C16H15NO7/c1-8-5-6-9(7-10(8)22-2)17-12(16(21)24-4)11(15(20)23-3)13(18)14(17)19/h5-7H,1-4H3
InChIKeyMLWYSOCAZOYDCO-UHFFFAOYSA-N
MW333.30 g/mol
LogP0.52
Rot. Bonds4

About dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate

dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (PubChem CID 135053058) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
PubChem CID135053058
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Namedimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(OC)c2)C(=O)C1=O
InChIInChI=1S/C16H15NO7/c1-8-5-6-9(7-10(8)22-2)17-12(16(21)24-4)11(15(20)23-3)13(18)14(17)19/h5-7H,1-4H3
InChIKeyMLWYSOCAZOYDCO-UHFFFAOYSA-N
XLogP0.52
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (CID 135053058) is dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(OC)c2)C(=O)C1=O.
What is the InChIKey of dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The InChIKey is MLWYSOCAZOYDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c1-8-5-6-9(7-10(8)22-2)17-12(16(21)24-4)11(15(20)23-3)13(18)14(17)19/h5-7H,1-4H3.
What are the key properties of dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate has a molecular weight of 333.30 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-methoxy-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 135053058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).