7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine

C7H7BBrNO2 — CID 132526329

IUPAC7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1ccc2c(c1Br)B(O)OC2
InChIInChI=1S/C7H7BBrNO2/c9-7-5(10)2-1-4-3-12-8(11)6(4)7/h1-2,11H,3,10H2
InChIKeyUAZGLZXSGKEQJK-UHFFFAOYSA-N
MW227.85 g/mol
LogP0.25
Rot. Bonds

About 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine

7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 132526329) has the molecular formula C7H7BBrNO2 and a molecular weight of 227.85 g/mol. Its IUPAC name is 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID132526329
Molecular FormulaC7H7BBrNO2
Molecular Weight227.85 g/mol
Exact Mass226.98
IUPAC Name7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1ccc2c(c1Br)B(O)OC2
InChIInChI=1S/C7H7BBrNO2/c9-7-5(10)2-1-4-3-12-8(11)6(4)7/h1-2,11H,3,10H2
InChIKeyUAZGLZXSGKEQJK-UHFFFAOYSA-N
XLogP0.25
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.85
LogP ≤ 50.25
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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Related Compounds

6-Aminobenzo(c)(1,2)oxaborol-1(3H)-ol
CID 3770187
5-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 168277701
(4-Amino-3-bromophenyl)methanol
CID 22391294
6-amino-5-fluorobenzo[c][1,2]oxaborol-1(3H)-ol
CID 24901388
6-Amino-2,1-benzoxaborol-1(3H)-ol--hydrogen chloride (1/1)
CID 44118730
6-amino-7-fluorobenzo[c][1,2]oxaborol-1(3H)-ol
CID 129939364
3-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 175710648
6-Amino-4-fluorobenzo[c][1,2]oxaborol-1(3H)-ol
CID 129939362
(4-Amino-5-bromo-2-fluorophenyl)methanol
CID 146160532
1-(4-Amino-3-bromophenyl)ethanol
CID 18323729
(7,7-Dihydroxy-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl)azanium
CID 58176409
1-hydroxy-6-(sulfinatoamino)-3H-2,1-benzoxaborole
CID 70902172

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 132526329) is 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine is Nc1ccc2c(c1Br)B(O)OC2.
What is the InChIKey of 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is UAZGLZXSGKEQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BBrNO2/c9-7-5(10)2-1-4-3-12-8(11)6(4)7/h1-2,11H,3,10H2.
What are the key properties of 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 227.85 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 132526329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).