methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate

C17H18N2O5 — CID 702783

IUPACmethyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5/c1-10(2)18-11(3)15(17(21)24-4)14(16(18)20)9-12-5-7-13(8-6-12)19(22)23/h5-10H,1-4H3
InChIKeyNOLWBILJPHINMD-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate

methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 702783) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID702783
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O5/c1-10(2)18-11(3)15(17(21)24-4)14(16(18)20)9-12-5-7-13(8-6-12)19(22)23/h5-10H,1-4H3
InChIKeyNOLWBILJPHINMD-UHFFFAOYSA-N
XLogP2.68
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', '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)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 21373291
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022883
methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate
CID 21373289
ethyl 1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331202
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2301124
methyl 2-methyl-1-(2-methylpropyl)-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 782415
methyl 4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-(1-phenylethyl)pyrrole-3-carboxylate
CID 3355994
methyl 4-[(2,3-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 4528659
methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6139231
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 94863448

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (CID 702783) is methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is NOLWBILJPHINMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-10(2)18-11(3)15(17(21)24-4)14(16(18)20)9-12-5-7-13(8-6-12)19(22)23/h5-10H,1-4H3.
What are the key properties of methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 702783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).