methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

C20H17N3O5 — CID 1299738

IUPACmethyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5/c1-13-18(20(25)28-2)16(10-15-7-3-4-8-17(15)23(26)27)19(24)22(13)12-14-6-5-9-21-11-14/h3-11H,12H2,1-2H3
InChIKeyIETVFQGXJJQGAT-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate

methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate (PubChem CID 1299738) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
PubChem CID1299738
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Namemethyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5/c1-13-18(20(25)28-2)16(10-15-7-3-4-8-17(15)23(26)27)19(24)22(13)12-14-6-5-9-21-11-14/h3-11H,12H2,1-2H3
InChIKeyIETVFQGXJJQGAT-UHFFFAOYSA-N
XLogP2.86
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate (CID 1299738) is methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)C1=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is IETVFQGXJJQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-13-18(20(25)28-2)16(10-15-7-3-4-8-17(15)23(26)27)19(24)22(13)12-14-6-5-9-21-11-14/h3-11H,12H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate?
methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxo-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 1299738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).