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

C14H9F2NO6 — CID 100948169

IUPACdimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(F)c2)C(=O)C1=O
InChIInChI=1S/C14H9F2NO6/c1-22-13(20)9-10(14(21)23-2)17(12(19)11(9)18)6-3-4-7(15)8(16)5-6/h3-5H,1-2H3
InChIKeyPPMQUFKHYHEKSL-UHFFFAOYSA-N
MW325.22 g/mol
LogP0.48
Rot. Bonds3

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

dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (PubChem CID 100948169) has the molecular formula C14H9F2NO6 and a molecular weight of 325.22 g/mol. Its IUPAC name is dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
PubChem CID100948169
Molecular FormulaC14H9F2NO6
Molecular Weight325.22 g/mol
Exact Mass325.04
IUPAC Namedimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(F)c2)C(=O)C1=O
InChIInChI=1S/C14H9F2NO6/c1-22-13(20)9-10(14(21)23-2)17(12(19)11(9)18)6-3-4-7(15)8(16)5-6/h3-5H,1-2H3
InChIKeyPPMQUFKHYHEKSL-UHFFFAOYSA-N
XLogP0.48
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 50.48
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 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (CID 100948169) is dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(F)c(F)c2)C(=O)C1=O.
What is the InChIKey of dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The InChIKey is PPMQUFKHYHEKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO6/c1-22-13(20)9-10(14(21)23-2)17(12(19)11(9)18)6-3-4-7(15)8(16)5-6/h3-5H,1-2H3.
What are the key properties of dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate has a molecular weight of 325.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 100948169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).