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

C7H8BNO2 — CID 3770187

IUPAC1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C7H8BNO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,10H,4,9H2
InChIKeyUSCKQKQTFCBECF-UHFFFAOYSA-N
MW148.96 g/mol
LogP-0.51
Rot. Bonds

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

1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 3770187) has the molecular formula C7H8BNO2 and a molecular weight of 148.96 g/mol. Its IUPAC name is 1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound Name1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID3770187
Molecular FormulaC7H8BNO2
Molecular Weight148.96 g/mol
Exact Mass149.06
IUPAC Name1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESNc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C7H8BNO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,10H,4,9H2
InChIKeyUSCKQKQTFCBECF-UHFFFAOYSA-N
XLogP-0.51
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.96
LogP ≤ 5-0.51
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

4-Aminobenzyl alcohol
CID 69331
2-(Hydroxymethyl)-5-nitrobenzeneboronic acid dehydrate
CID 3813634
7-amino-3,4-dihydro-1H-2,1-benzoxaborinin-1-ol
CID 68238918
6-(phenylamino)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54587116
4-(Methoxymethyl)aniline
CID 15212002
(4-Amino-2-fluorophenyl)methanol
CID 45116731
6-amino-7-bromobenzo[c][1,2]oxaborol-1(3H)-ol
CID 132526329
5-bromo-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 168277701
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)guanidine
CID 168297366
(4-Amino-3-fluorophenyl)methanol
CID 2737678
5-Amino-2,1-benzoxaborol-1(3H)-ol
CID 59755199
4-[(Pent-4-en-1-yloxy)methyl]aniline
CID 155822059

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of 1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 3770187) is 1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for 1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for 1-hydroxy-3H-2,1-benzoxaborol-6-amine is Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is USCKQKQTFCBECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BNO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,10H,4,9H2.
What are the key properties of 1-hydroxy-3H-2,1-benzoxaborol-6-amine?
1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 148.96 g/mol, XLogP of -0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 3770187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).