(3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C10H18BN3O3 — CID 171371133

IUPAC(3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccnnc1N
InChIInChI=1S/C10H18BN3O3/c1-9(2,15)10(3,4)17-11(16)7-5-6-13-14-8(7)12/h5-6,15-16H,1-4H3,(H2,12,14)
InChIKeyKCPYTRHGTPFUQT-UHFFFAOYSA-N
MW239.08 g/mol
LogP-0.69
Rot. Bonds4

About (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 171371133) has the molecular formula C10H18BN3O3 and a molecular weight of 239.08 g/mol. Its IUPAC name is (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID171371133
Molecular FormulaC10H18BN3O3
Molecular Weight239.08 g/mol
Exact Mass239.14
IUPAC Name(3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccnnc1N
InChIInChI=1S/C10H18BN3O3/c1-9(2,15)10(3,4)17-11(16)7-5-6-13-14-8(7)12/h5-6,15-16H,1-4H3,(H2,12,14)
InChIKeyKCPYTRHGTPFUQT-UHFFFAOYSA-N
XLogP-0.69
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 171371133) is (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CC(C)(O)C(C)(C)OB(O)c1ccnnc1N.
What is the InChIKey of (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is KCPYTRHGTPFUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BN3O3/c1-9(2,15)10(3,4)17-11(16)7-5-6-13-14-8(7)12/h5-6,15-16H,1-4H3,(H2,12,14).
What are the key properties of (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 239.08 g/mol, XLogP of -0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyridazin-4-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 171371133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).