N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

C23H16N4O4 — CID 135497976

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H16N4O4/c28-22-11-10-17(27(30)31)12-16(22)14-24-26-23(29)19-13-21(15-6-2-1-3-7-15)25-20-9-5-4-8-18(19)20/h1-14,28H,(H,26,29)/b24-14+
InChIKeySSYRQEZOOHPBDK-ZVHZXABRSA-N
MW412.41 g/mol
LogP4.28
Rot. Bonds5

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 135497976) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID135497976
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H16N4O4/c28-22-11-10-17(27(30)31)12-16(22)14-24-26-23(29)19-13-21(15-6-2-1-3-7-15)25-20-9-5-4-8-18(19)20/h1-14,28H,(H,26,29)/b24-14+
InChIKeySSYRQEZOOHPBDK-ZVHZXABRSA-N
XLogP4.28
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.28
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 135497976) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is SSYRQEZOOHPBDK-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H16N4O4/c28-22-11-10-17(27(30)31)12-16(22)14-24-26-23(29)19-13-21(15-6-2-1-3-7-15)25-20-9-5-4-8-18(19)20/h1-14,28H,(H,26,29)/b24-14+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 412.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 135497976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).