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

C14H9FN2O8 — CID 135052845

IUPACdimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c(F)c2)C(=O)C1=O
InChIInChI=1S/C14H9FN2O8/c1-24-13(20)9-10(14(21)25-2)16(12(19)11(9)18)6-3-4-8(17(22)23)7(15)5-6/h3-5H,1-2H3
InChIKeyGCWZVMYGICEPBX-UHFFFAOYSA-N
MW352.23 g/mol
LogP0.25
Rot. Bonds4

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

dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (PubChem CID 135052845) has the molecular formula C14H9FN2O8 and a molecular weight of 352.23 g/mol. Its IUPAC name is dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
PubChem CID135052845
Molecular FormulaC14H9FN2O8
Molecular Weight352.23 g/mol
Exact Mass352.03
IUPAC Namedimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c(F)c2)C(=O)C1=O
InChIInChI=1S/C14H9FN2O8/c1-24-13(20)9-10(14(21)25-2)16(12(19)11(9)18)6-3-4-8(17(22)23)7(15)5-6/h3-5H,1-2H3
InChIKeyGCWZVMYGICEPBX-UHFFFAOYSA-N
XLogP0.25
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053191
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
methyl 1-(4-fluoro-3-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981311
1-[4-(3-fluoro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 21278913
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
dimethyl 3-(3,4-dinitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635198
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
methyl 2-fluoro-3-methyl-4-nitrobenzoate
CID 90442178
1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-dione
CID 2783302
methyl 4-(3-fluoro-4-nitrophenoxy)pyridine-2-carboxylate
CID 23153479
7-(3-fluoro-4-nitrophenyl)-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115948970
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
CID 159155492

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (CID 135052845) is dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])c(F)c2)C(=O)C1=O.
What is the InChIKey of dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The InChIKey is GCWZVMYGICEPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O8/c1-24-13(20)9-10(14(21)25-2)16(12(19)11(9)18)6-3-4-8(17(22)23)7(15)5-6/h3-5H,1-2H3.
What are the key properties of dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate has a molecular weight of 352.23 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 135052845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).