N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

C18H15ClN4O5 — CID 135647065

IUPACN-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H15ClN4O5/c19-12-6-11(16(24)14(7-12)23(27)28)8-21-22-18(26)15-13(9-20-17(15)25)10-4-2-1-3-5-10/h1-8,13,15,24H,9H2,(H,20,25)(H,22,26)/b21-8-
InChIKeyYLUCSCVYBCAEQY-WNFQYIGGSA-N
MW402.79 g/mol
LogP1.93
Rot. Bonds5

About N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide

N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135647065) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135647065
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC NameN-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H15ClN4O5/c19-12-6-11(16(24)14(7-12)23(27)28)8-21-22-18(26)15-13(9-20-17(15)25)10-4-2-1-3-5-10/h1-8,13,15,24H,9H2,(H,20,25)(H,22,26)/b21-8-
InChIKeyYLUCSCVYBCAEQY-WNFQYIGGSA-N
XLogP1.93
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

O-acyl oxime isatin derivative, 41
CID 135643321
N-(3-{[(2E)-2-(5-chloro-2-hydroxy-3-nitrobenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide
CID 135472807
N-(3-{N'-[(E)-(5-Chloro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)-4-fluorobenzamide
CID 135957416
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 136186856
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
CID 136249667
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
CID 136897267
N'-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 137309901
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 4655965
2-(3-chloroanilino)-N'-{5-chloro-2-hydroxy-3-nitrobenzylidene}propanohydrazide
CID 135533818
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 135614412
3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135683041
N'-[(E)-(5-Chloro-2-hydroxy-3-nitrophenyl)methylidene]-2-(phenylamino)butanehydrazide
CID 135752158

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135647065) is N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is YLUCSCVYBCAEQY-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c19-12-6-11(16(24)14(7-12)23(27)28)8-21-22-18(26)15-13(9-20-17(15)25)10-4-2-1-3-5-10/h1-8,13,15,24H,9H2,(H,20,25)(H,22,26)/b21-8-.
What are the key properties of N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 402.79 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135647065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).