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

C18H15BrN4O5 — CID 3117399

IUPACN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NCC(c2ccccc2)C1C(=O)NN=Cc1cc(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)
InChIKeyRPSGJWBTAJEAOB-UHFFFAOYSA-N
MW447.25 g/mol
LogP2.04
Rot. Bonds5

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

N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 3117399) has the molecular formula C18H15BrN4O5 and a molecular weight of 447.25 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID3117399
Molecular FormulaC18H15BrN4O5
Molecular Weight447.25 g/mol
Exact Mass446.02
IUPAC NameN-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESO=C1NCC(c2ccccc2)C1C(=O)NN=Cc1cc(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)
InChIKeyRPSGJWBTAJEAOB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 3117399) is N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is O=C1NCC(c2ccccc2)C1C(=O)NN=Cc1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is RPSGJWBTAJEAOB-UHFFFAOYSA-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).
What are the key properties of N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
N-[(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-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 3117399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).