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

C10H11BO3 — CID 66958494

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol
SMILESOCC=Cc1cccc2c1B(O)OC2
InChIInChI=1S/C10H11BO3/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1-5,12-13H,6-7H2
InChIKeyKLDMMVBLGCBVJB-UHFFFAOYSA-N
MW190.01 g/mol
LogP-0.09
Rot. Bonds2

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

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol (PubChem CID 66958494) has the molecular formula C10H11BO3 and a molecular weight of 190.01 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol
PubChem CID66958494
Molecular FormulaC10H11BO3
Molecular Weight190.01 g/mol
Exact Mass190.08
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol
SMILESOCC=Cc1cccc2c1B(O)OC2
InChIInChI=1S/C10H11BO3/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1-5,12-13H,6-7H2
InChIKeyKLDMMVBLGCBVJB-UHFFFAOYSA-N
XLogP-0.09
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.01
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol (CID 66958494) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol is OCC=Cc1cccc2c1B(O)OC2.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol?
The InChIKey is KLDMMVBLGCBVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO3/c12-6-2-5-8-3-1-4-9-7-14-11(13)10(8)9/h1-5,12-13H,6-7H2.
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)prop-2-en-1-ol has a molecular weight of 190.01 g/mol, XLogP of -0.09, 2 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)prop-2-en-1-ol is sourced from PubChem (CID 66958494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).