methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate

C14H12N2O5 — CID 5084637

IUPACmethyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate
SMILESC=C1NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C1C(=O)OC
InChIInChI=1S/C14H12N2O5/c1-8-12(14(18)21-2)13(17)11(15-8)7-9-3-5-10(6-4-9)16(19)20/h3-7,12,15H,1H2,2H3
InChIKeyGRQLBLIOIGWCGF-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.41
Rot. Bonds3

About methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate

methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate (PubChem CID 5084637) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate
PubChem CID5084637
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Namemethyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate
SMILESC=C1NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C1C(=O)OC
InChIInChI=1S/C14H12N2O5/c1-8-12(14(18)21-2)13(17)11(15-8)7-9-3-5-10(6-4-9)16(19)20/h3-7,12,15H,1H2,2H3
InChIKeyGRQLBLIOIGWCGF-UHFFFAOYSA-N
XLogP1.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
(3Z)-3-[(4-nitrophenyl)methylidene]isoindol-1-one
CID 12525674
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 702783
(1R,2E,4E,5S)-8-methyl-2,4-bis[(4-nitrophenyl)methylidene]-8-azabicyclo[3.2.1]octan-3-one
CID 25198631
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate (CID 5084637) is methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate is C=C1NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate?
The InChIKey is GRQLBLIOIGWCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-8-12(14(18)21-2)13(17)11(15-8)7-9-3-5-10(6-4-9)16(19)20/h3-7,12,15H,1H2,2H3.
What are the key properties of methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate?
methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate has a molecular weight of 288.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-5-[(4-nitrophenyl)methylidene]-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 5084637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).