3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H18BN3O6 — CID 75299236

About 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 75299236) has the molecular formula C18H18BN3O6 and a molecular weight of 383.17 g/mol. Its IUPAC name is 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 75299236
• Molecular Formula: C18H18BN3O6
• Molecular Weight: 383.17 g/mol
• Exact Mass: 383.13
• IUPAC Name: 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: NCc1ccc(C(=NO)C(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cc1
• InChI: InChI=1S/C18H18BN3O6/c20-9-10-4-6-11(7-5-10)15(22-27)17(23)21-14-8-12-2-1-3-13(18(24)25)16(12)28-19(14)26/h1-7,14,26-27H,8-9,20H2,(H,21,23)(H,24,25)
• InChIKey: VBBONZSDVJRKGD-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 154.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.17
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 75299236) is 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1ccc(C(=NO)C(=O)NC2Cc3cccc(C(=O)O)c3OB2O)cc1.

What is the InChIKey of 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is VBBONZSDVJRKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN3O6/c20-9-10-4-6-11(7-5-10)15(22-27)17(23)21-14-8-12-2-1-3-13(18(24)25)16(12)28-19(14)26/h1-7,14,26-27H,8-9,20H2,(H,21,23)(H,24,25).

What are the key properties of 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 383.17 g/mol, XLogP of 0.16, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(aminomethyl)phenyl]-2-hydroxyiminoacetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 75299236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).