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

C18H15BrN4O5 — CID 135514313

IUPACN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H15BrN4O5/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-
InChIKeyRPSGJWBTAJEAOB-WNFQYIGGSA-N
MW447.25 g/mol
LogP2.04
Rot. Bonds5

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

N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135514313) has the molecular formula C18H15BrN4O5 and a molecular weight of 447.25 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135514313
Molecular FormulaC18H15BrN4O5
Molecular Weight447.25 g/mol
Exact Mass446.02
IUPAC NameN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H15BrN4O5/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-
InChIKeyRPSGJWBTAJEAOB-WNFQYIGGSA-N
XLogP2.04
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 52.04
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

2-{[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135411404
4-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 135411407
N'-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 3566817
N'-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135716990
N'-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide
CID 135953887
N-(3-{N'-[(E)-(5-Bromo-2-hydroxy-3-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)-4-fluorobenzamide
CID 136333855
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
CID 136868844
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 137086028
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[(4-fluorobenzoyl)amino]benzamide
CID 171135957
4-[(5-Bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2866077
4-[(5-Bromo-2-hydroxy-3-nitrophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2866158
2-{[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135411392

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135514313) is N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is RPSGJWBTAJEAOB-WNFQYIGGSA-N. The full InChI is InChI=1S/C18H15BrN4O5/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-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 447.25 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135514313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).