N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C19H18N4O6 — CID 135460596

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIInChI=1S/C19H18N4O6/c1-29-16-5-2-14(3-6-16)22-11-13(9-18(22)25)19(26)21-20-10-12-8-15(23(27)28)4-7-17(12)24/h2-8,10,13,24H,9,11H2,1H3,(H,21,26)/b20-10+
InChIKeyBAQAZTAUSADEMZ-KEBDBYFISA-N
MW398.38 g/mol
LogP1.81
Rot. Bonds6

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 135460596) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID135460596
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIInChI=1S/C19H18N4O6/c1-29-16-5-2-14(3-6-16)22-11-13(9-18(22)25)19(26)21-20-10-12-8-15(23(27)28)4-7-17(12)24/h2-8,10,13,24H,9,11H2,1H3,(H,21,26)/b20-10+
InChIKeyBAQAZTAUSADEMZ-KEBDBYFISA-N
XLogP1.81
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 135460596) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BAQAZTAUSADEMZ-KEBDBYFISA-N. The full InChI is InChI=1S/C19H18N4O6/c1-29-16-5-2-14(3-6-16)22-11-13(9-18(22)25)19(26)21-20-10-12-8-15(23(27)28)4-7-17(12)24/h2-8,10,13,24H,9,11H2,1H3,(H,21,26)/b20-10+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 135460596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).