N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C17H16N4O5 — CID 137103483

About N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 137103483) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

• Compound Name: N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
• PubChem CID: 137103483
• Molecular Formula: C17H16N4O5
• Molecular Weight: 356.34 g/mol
• Exact Mass: 356.11
• IUPAC Name: N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
• SMILES: Nc1cc(O)cc(O)c1C=NNC(=O)c1cccc(C=CC(=O)NO)c1
• InChI: InChI=1S/C17H16N4O5/c18-14-7-12(22)8-15(23)13(14)9-19-20-17(25)11-3-1-2-10(6-11)4-5-16(24)21-26/h1-9,22-23,26H,18H2,(H,20,25)(H,21,24)
• InChIKey: NGBUJYRDZYVJDX-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 157.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.34
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?

The IUPAC name of N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 137103483) is N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

What is the SMILES notation for N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?

The canonical SMILES for N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is Nc1cc(O)cc(O)c1C=NNC(=O)c1cccc(C=CC(=O)NO)c1.

What is the InChIKey of N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?

The InChIKey is NGBUJYRDZYVJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5/c18-14-7-12(22)8-15(23)13(14)9-19-20-17(25)11-3-1-2-10(6-11)4-5-16(24)21-26/h1-9,22-23,26H,18H2,(H,20,25)(H,21,24).

What are the key properties of N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?

N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 356.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 137103483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).