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

C19H18N4O6 — CID 135411471

IUPACN-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O6/c1-29-17-14(24)8-7-12(16(17)23(27)28)9-21-22-19(26)15-13(10-20-18(15)25)11-5-3-2-4-6-11/h2-9,13,15,24H,10H2,1H3,(H,20,25)(H,22,26)/b21-9-
InChIKeyWMTHRUFVJKHWPW-NKVSQWTQSA-N
MW398.38 g/mol
LogP1.29
Rot. Bonds6

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

N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135411471) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135411471
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC NameN-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O6/c1-29-17-14(24)8-7-12(16(17)23(27)28)9-21-22-19(26)15-13(10-20-18(15)25)11-5-3-2-4-6-11/h2-9,13,15,24H,10H2,1H3,(H,20,25)(H,22,26)/b21-9-
InChIKeyWMTHRUFVJKHWPW-NKVSQWTQSA-N
XLogP1.29
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135411471) is N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is COc1c(O)ccc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is WMTHRUFVJKHWPW-NKVSQWTQSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-29-17-14(24)8-7-12(16(17)23(27)28)9-21-22-19(26)15-13(10-20-18(15)25)11-5-3-2-4-6-11/h2-9,13,15,24H,10H2,1H3,(H,20,25)(H,22,26)/b21-9-.
What are the key properties of N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide?
N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135411471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).