N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide

C19H15N3O4 — CID 135455115

IUPACN-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O4/c23-18-9-8-13(10-17(18)22(25)26)12-20-21-19(24)11-15-6-3-5-14-4-1-2-7-16(14)15/h1-10,12,23H,11H2,(H,21,24)/b20-12+
InChIKeyBUFWBWNUBNBTQI-UDWIEESQSA-N
MW349.35 g/mol
LogP3.15
Rot. Bonds5

About N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide

N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide (PubChem CID 135455115) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
PubChem CID135455115
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC NameN-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide
SMILESO=C(Cc1cccc2ccccc12)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O4/c23-18-9-8-13(10-17(18)22(25)26)12-20-21-19(24)11-15-6-3-5-14-4-1-2-7-16(14)15/h1-10,12,23H,11H2,(H,21,24)/b20-12+
InChIKeyBUFWBWNUBNBTQI-UDWIEESQSA-N
XLogP3.15
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide (CID 135455115) is N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
The InChIKey is BUFWBWNUBNBTQI-UDWIEESQSA-N. The full InChI is InChI=1S/C19H15N3O4/c23-18-9-8-13(10-17(18)22(25)26)12-20-21-19(24)11-15-6-3-5-14-4-1-2-7-16(14)15/h1-10,12,23H,11H2,(H,21,24)/b20-12+.
What are the key properties of N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide?
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide has a molecular weight of 349.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 135455115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).