1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine

C9H12BNO2 — CID 58373100

IUPAC1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine
SMILESCC1(C)OB(O)c2cc(N)ccc21
InChIInChI=1S/C9H12BNO2/c1-9(2)7-4-3-6(11)5-8(7)10(12)13-9/h3-5,12H,11H2,1-2H3
InChIKeyMAOKJYHLICDJNY-UHFFFAOYSA-N
MW177.01 g/mol
LogP0.22
Rot. Bonds

About 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine

1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine (PubChem CID 58373100) has the molecular formula C9H12BNO2 and a molecular weight of 177.01 g/mol. Its IUPAC name is 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine
PubChem CID58373100
Molecular FormulaC9H12BNO2
Molecular Weight177.01 g/mol
Exact Mass177.10
IUPAC Name1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine
SMILESCC1(C)OB(O)c2cc(N)ccc21
InChIInChI=1S/C9H12BNO2/c1-9(2)7-4-3-6(11)5-8(7)10(12)13-9/h3-5,12H,11H2,1-2H3
InChIKeyMAOKJYHLICDJNY-UHFFFAOYSA-N
XLogP0.22
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.01
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine?
The IUPAC name of 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine (CID 58373100) is 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine?
The canonical SMILES for 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine is CC1(C)OB(O)c2cc(N)ccc21.
What is the InChIKey of 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine?
The InChIKey is MAOKJYHLICDJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2/c1-9(2)7-4-3-6(11)5-8(7)10(12)13-9/h3-5,12H,11H2,1-2H3.
What are the key properties of 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine?
1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine has a molecular weight of 177.01 g/mol, XLogP of 0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 58373100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).