1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine

C12H12BN3O3 — CID 88902973

IUPAC1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine
SMILESOB1OCCc2ccc(NOc3ccnnc3)cc21
InChIInChI=1S/C12H12BN3O3/c17-13-12-7-10(2-1-9(12)4-6-18-13)16-19-11-3-5-14-15-8-11/h1-3,5,7-8,16-17H,4,6H2
InChIKeyPAVGSELSAXVPNX-UHFFFAOYSA-N
MW257.06 g/mol
LogP0.14
Rot. Bonds3

About 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine

1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine (PubChem CID 88902973) has the molecular formula C12H12BN3O3 and a molecular weight of 257.06 g/mol. Its IUPAC name is 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine.

Molecular Properties

Compound Name1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine
PubChem CID88902973
Molecular FormulaC12H12BN3O3
Molecular Weight257.06 g/mol
Exact Mass257.10
IUPAC Name1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine
SMILESOB1OCCc2ccc(NOc3ccnnc3)cc21
InChIInChI=1S/C12H12BN3O3/c17-13-12-7-10(2-1-9(12)4-6-18-13)16-19-11-3-5-14-15-8-11/h1-3,5,7-8,16-17H,4,6H2
InChIKeyPAVGSELSAXVPNX-UHFFFAOYSA-N
XLogP0.14
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine?
The IUPAC name of 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine (CID 88902973) is 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine.
What is the SMILES notation for 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine?
The canonical SMILES for 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine is OB1OCCc2ccc(NOc3ccnnc3)cc21.
What is the InChIKey of 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine?
The InChIKey is PAVGSELSAXVPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN3O3/c17-13-12-7-10(2-1-9(12)4-6-18-13)16-19-11-3-5-14-15-8-11/h1-3,5,7-8,16-17H,4,6H2.
What are the key properties of 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine?
1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine has a molecular weight of 257.06 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine is sourced from PubChem (CID 88902973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).