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

C20H20N4O5 — CID 135455099

IUPAC1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIInChI=1S/C20H20N4O5/c1-2-13-3-5-16(6-4-13)23-12-15(10-19(23)26)20(27)22-21-11-14-9-17(24(28)29)7-8-18(14)25/h3-9,11,15,25H,2,10,12H2,1H3,(H,22,27)/b21-11+
InChIKeyXOXBMXGQYWBHPJ-SRZZPIQSSA-N
MW396.40 g/mol
LogP2.37
Rot. Bonds6

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

1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (PubChem CID 135455099) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
PubChem CID135455099
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1
InChIInChI=1S/C20H20N4O5/c1-2-13-3-5-16(6-4-13)23-12-15(10-19(23)26)20(27)22-21-11-14-9-17(24(28)29)7-8-18(14)25/h3-9,11,15,25H,2,10,12H2,1H3,(H,22,27)/b21-11+
InChIKeyXOXBMXGQYWBHPJ-SRZZPIQSSA-N
XLogP2.37
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(4-fluorophenyl)-N'-(2-hydroxybenzylidene)-5-oxo-3-pyrrolidinecarbohydrazide
CID 135536624
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]-2-oxopiperidine-3-carbohydrazide
CID 135650721
N'-(2-hydroxy-5-nitrobenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135421588
4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
N-(3-Chlorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439752
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768
N'-(2-hydroxy-5-nitrobenzylidene)-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarbohydrazide
CID 135460596
N'-(2-hydroxy-5-nitrobenzylidene)-3-(4-methyl-1-piperazinyl)propanohydrazide
CID 135478397
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135497966
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135497967
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4509211

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide (CID 135455099) is 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is CCc1ccc(N2CC(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3O)CC2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XOXBMXGQYWBHPJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-2-13-3-5-16(6-4-13)23-12-15(10-19(23)26)20(27)22-21-11-14-9-17(24(28)29)7-8-18(14)25/h3-9,11,15,25H,2,10,12H2,1H3,(H,22,27)/b21-11+.
What are the key properties of 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide?
1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 135455099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).