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

C14H10FNO6 — CID 135053235

IUPACdimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2)C(=O)C1=O
InChIInChI=1S/C14H10FNO6/c1-21-13(19)9-10(14(20)22-2)16(12(18)11(9)17)8-5-3-4-7(15)6-8/h3-6H,1-2H3
InChIKeyRYCBKYLHJBAEAM-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.34
Rot. Bonds3

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

dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (PubChem CID 135053235) has the molecular formula C14H10FNO6 and a molecular weight of 307.23 g/mol. Its IUPAC name is dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
PubChem CID135053235
Molecular FormulaC14H10FNO6
Molecular Weight307.23 g/mol
Exact Mass307.05
IUPAC Namedimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2)C(=O)C1=O
InChIInChI=1S/C14H10FNO6/c1-21-13(19)9-10(14(20)22-2)16(12(18)11(9)17)8-5-3-4-7(15)6-8/h3-6H,1-2H3
InChIKeyRYCBKYLHJBAEAM-UHFFFAOYSA-N
XLogP0.34
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.34
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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Related Compounds

Methyl 1-(4-fluorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 585868
ethyl 2-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 699750
Methyl 5-hydroxy-6-oxo-1-phenyl-3-(trifluoromethyl)pyridazine-4-carboxylate
CID 10018495
Methyl 1-(4-fluorophenyl)-5-hydroxy-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate
CID 66573071
methyl 1-(4-fluorophenyl)-5-methyl-3-oxo-2H-pyrrole-4-carboxylate
CID 740853
Dimethyl 1-(4-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 15401829
Dimethyl 1-(3,4-difluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 100948169
Dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135052845
Dimethyl 1-(3-fluoro-4-methylphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135052967
Dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053046
Ethyl 1,2-diphenyl-4,5-dioxo-1h-pyrrole-3-carboxylate
CID 11759046
Dimethyl 4,5-dioxo-1-phenylpyrrole-2,3-dicarboxylate
CID 15401817

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (CID 135053235) is dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2)C(=O)C1=O.
What is the InChIKey of dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The InChIKey is RYCBKYLHJBAEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO6/c1-21-13(19)9-10(14(20)22-2)16(12(18)11(9)17)8-5-3-4-7(15)6-8/h3-6H,1-2H3.
What are the key properties of dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate has a molecular weight of 307.23 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-fluorophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 135053235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).