2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride

C18H19BClN3O6 — CID 142513979

About 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride

2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride (PubChem CID 142513979) has the molecular formula C18H19BClN3O6 and a molecular weight of 419.63 g/mol. Its IUPAC name is 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
• PubChem CID: 142513979
• Molecular Formula: C18H19BClN3O6
• Molecular Weight: 419.63 g/mol
• Exact Mass: 419.11
• IUPAC Name: 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1c(OC2CN(C(=NO)c3ccncc3)C2)ccc2c1OB(O)CC2
• InChI: InChI=1S/C18H18BN3O6.ClH/c23-18(24)15-14(2-1-11-3-6-19(25)28-16(11)15)27-13-9-22(10-13)17(21-26)12-4-7-20-8-5-12;/h1-2,4-5,7-8,13,25-26H,3,6,9-10H2,(H,23,24);1H
• InChIKey: OQJUYVHLBVPWNX-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.63
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
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': 'imine_2', '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 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?

The IUPAC name of 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride (CID 142513979) is 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?

The canonical SMILES for 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride is Cl.O=C(O)c1c(OC2CN(C(=NO)c3ccncc3)C2)ccc2c1OB(O)CC2.

What is the InChIKey of 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?

The InChIKey is OQJUYVHLBVPWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN3O6.ClH/c23-18(24)15-14(2-1-11-3-6-19(25)28-16(11)15)27-13-9-22(10-13)17(21-26)12-4-7-20-8-5-12;/h1-2,4-5,7-8,13,25-26H,3,6,9-10H2,(H,23,24);1H.

What are the key properties of 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride?

2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride has a molecular weight of 419.63 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 142513979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).