4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

C18H20N2O6 — CID 118161145

About 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 118161145) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 118161145
• Molecular Formula: C18H20N2O6
• Molecular Weight: 360.37 g/mol
• Exact Mass: 360.13
• IUPAC Name: 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)(O)C(NC(=O)c1ccc(C#CC#CC(O)CO)cc1)C(=O)NO
• InChI: InChI=1S/C18H20N2O6/c1-18(2,25)15(17(24)20-26)19-16(23)13-9-7-12(8-10-13)5-3-4-6-14(22)11-21/h7-10,14-15,21-22,25-26H,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: VJGGIVIRNZRRRP-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 139.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.37
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide (CID 118161145) is 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is CC(C)(O)C(NC(=O)c1ccc(C#CC#CC(O)CO)cc1)C(=O)NO.

What is the InChIKey of 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is VJGGIVIRNZRRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(2,25)15(17(24)20-26)19-16(23)13-9-7-12(8-10-13)5-3-4-6-14(22)11-21/h7-10,14-15,21-22,25-26H,11H2,1-2H3,(H,19,23)(H,20,24).

What are the key properties of 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide?

4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 360.37 g/mol, XLogP of -1.23, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5,6-dihydroxyhexa-1,3-diynyl)-N-[3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 118161145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).