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

C14H10N2O8 — CID 135053191

IUPACdimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O
InChIInChI=1S/C14H10N2O8/c1-23-13(19)9-10(14(20)24-2)15(12(18)11(9)17)7-3-5-8(6-4-7)16(21)22/h3-6H,1-2H3
InChIKeyLBLLEFFWWBHATI-UHFFFAOYSA-N
MW334.24 g/mol
LogP0.11
Rot. Bonds4

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

dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (PubChem CID 135053191) has the molecular formula C14H10N2O8 and a molecular weight of 334.24 g/mol. Its IUPAC name is dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
PubChem CID135053191
Molecular FormulaC14H10N2O8
Molecular Weight334.24 g/mol
Exact Mass334.04
IUPAC Namedimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O
InChIInChI=1S/C14H10N2O8/c1-23-13(19)9-10(14(20)24-2)15(12(18)11(9)17)7-3-5-8(6-4-7)16(21)22/h3-6H,1-2H3
InChIKeyLBLLEFFWWBHATI-UHFFFAOYSA-N
XLogP0.11
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 50.11
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-(3-fluoro-4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135052845
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11381504
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 702783
5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid
CID 18360780
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
(4R)-4-acetyl-1-(4-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98392481

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (CID 135053191) is dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=O.
What is the InChIKey of dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The InChIKey is LBLLEFFWWBHATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O8/c1-23-13(19)9-10(14(20)24-2)15(12(18)11(9)17)7-3-5-8(6-4-7)16(21)22/h3-6H,1-2H3.
What are the key properties of dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate has a molecular weight of 334.24 g/mol, XLogP of 0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 135053191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).