3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol

C10H13BO3 — CID 53319612

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol
SMILESOCCCc1cccc2c1B(O)OC2
InChIInChI=1S/C10H13BO3/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1,3-4,12-13H,2,5-7H2
InChIKeyUQOMTVGUBBKZNF-UHFFFAOYSA-N
MW192.02 g/mol
LogP-0.17
Rot. Bonds3

About 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol (PubChem CID 53319612) has the molecular formula C10H13BO3 and a molecular weight of 192.02 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol
PubChem CID53319612
Molecular FormulaC10H13BO3
Molecular Weight192.02 g/mol
Exact Mass192.10
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol
SMILESOCCCc1cccc2c1B(O)OC2
InChIInChI=1S/C10H13BO3/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1,3-4,12-13H,2,5-7H2
InChIKeyUQOMTVGUBBKZNF-UHFFFAOYSA-N
XLogP-0.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.02
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tavaborole
CID 11499245
3-Methylbenzyl alcohol
CID 11476
1-Hydroxy-2,1-benzoxaborole
CID 403788
3-(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-7-yl)propanoic acid
CID 50898347
3,5-Dimethylbenzyl alcohol
CID 33706
1,3-Benzenedimethanol
CID 69374
(2,3-Dimethylphenyl)methanol
CID 96208
(2,6-Dimethylphenyl)methanol
CID 186748
[3-(Hydroxymethyl)phenyl]boronic acid
CID 2734662
4-(Hydroxymethyl)benzeneboronic acid pinacol ester
CID 11402050
3-Phenylbenzo[C][1,2]oxaborol-1(3H)-OL
CID 23642211
4-(1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-7-yl)butanoic acid
CID 53321899

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol (CID 53319612) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol is OCCCc1cccc2c1B(O)OC2.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol?
The InChIKey is UQOMTVGUBBKZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO3/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1,3-4,12-13H,2,5-7H2.
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol has a molecular weight of 192.02 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-ol is sourced from PubChem (CID 53319612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).