methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

C19H16N2O6 — CID 2300483

IUPACmethyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O6/c1-12-17(19(23)26-2)15(10-13-6-3-4-8-16(13)21(24)25)18(22)20(12)11-14-7-5-9-27-14/h3-10H,11H2,1-2H3/b15-10-
InChIKeyPVSQWYLRCYCHCK-GDNBJRDFSA-N
MW368.35 g/mol
LogP3.06
Rot. Bonds5

About methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 2300483) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID2300483
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Namemethyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O6/c1-12-17(19(23)26-2)15(10-13-6-3-4-8-16(13)21(24)25)18(22)20(12)11-14-7-5-9-27-14/h3-10H,11H2,1-2H3/b15-10-
InChIKeyPVSQWYLRCYCHCK-GDNBJRDFSA-N
XLogP3.06
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(2-methoxyethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2892005
methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 1299738
methyl (4Z)-1-(furan-2-ylmethyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847036
methyl 1-(furan-2-ylmethyl)-4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1284930
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1320368
methyl (4Z)-4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1003637
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863383
(5E)-3-(furan-2-ylmethyl)-5-[(2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369057
methyl (4Z)-1-ethyl-4-(furan-2-ylmethylidene)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300736
methyl (4Z)-1-benzyl-4-[(2-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 5294171
methyl 1-benzyl-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3128241
methyl 4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 804552

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 2300483) is methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is PVSQWYLRCYCHCK-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-12-17(19(23)26-2)15(10-13-6-3-4-8-16(13)21(24)25)18(22)20(12)11-14-7-5-9-27-14/h3-10H,11H2,1-2H3/b15-10-.
What are the key properties of methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(furan-2-ylmethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2300483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).