2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide

C17H15N3O4 — CID 163136048

IUPAC2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide
SMILESO=C1C/C(=N\CCc2cc([NH+]([O-])O)ccn2)C(=O)c2ccccc21
InChIInChI=1S/C17H15N3O4/c21-16-10-15(17(22)14-4-2-1-3-13(14)16)19-7-5-11-9-12(20(23)24)6-8-18-11/h1-4,6,8-9,20,23H,5,7,10H2/b19-15+
InChIKeyHZHFEFQRDDHLTL-XDJHFCHBSA-N
MW325.32 g/mol
LogP0.94
Rot. Bonds4

About 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide

2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide (PubChem CID 163136048) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide.

Molecular Properties

Compound Name2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide
PubChem CID163136048
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide
SMILESO=C1C/C(=N\CCc2cc([NH+]([O-])O)ccn2)C(=O)c2ccccc21
InChIInChI=1S/C17H15N3O4/c21-16-10-15(17(22)14-4-2-1-3-13(14)16)19-7-5-11-9-12(20(23)24)6-8-18-11/h1-4,6,8-9,20,23H,5,7,10H2/b19-15+
InChIKeyHZHFEFQRDDHLTL-XDJHFCHBSA-N
XLogP0.94
TPSA107.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide?
The IUPAC name of 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide (CID 163136048) is 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide.
What is the SMILES notation for 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide?
The canonical SMILES for 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide is O=C1C/C(=N\CCc2cc([NH+]([O-])O)ccn2)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide?
The InChIKey is HZHFEFQRDDHLTL-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-16-10-15(17(22)14-4-2-1-3-13(14)16)19-7-5-11-9-12(20(23)24)6-8-18-11/h1-4,6,8-9,20,23H,5,7,10H2/b19-15+.
What are the key properties of 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide?
2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide has a molecular weight of 325.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,4-dioxonaphthalen-2-ylidene)amino]ethyl]-N-hydroxypyridin-4-amine oxide is sourced from PubChem (CID 163136048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).