2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole

C9H9BO2 — CID 20725514

IUPAC2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole
SMILESC/C=C/B1Oc2ccccc2O1
InChIInChI=1S/C9H9BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h2-7H,1H3/b7-2+
InChIKeyOLZZYVWVRXZCMP-FARCUNLSSA-N
MW159.98 g/mol
LogP2.06
Rot. Bonds1

About 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole

2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole (PubChem CID 20725514) has the molecular formula C9H9BO2 and a molecular weight of 159.98 g/mol. Its IUPAC name is 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole.

Molecular Properties

Compound Name2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole
PubChem CID20725514
Molecular FormulaC9H9BO2
Molecular Weight159.98 g/mol
Exact Mass160.07
IUPAC Name2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole
SMILESC/C=C/B1Oc2ccccc2O1
InChIInChI=1S/C9H9BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h2-7H,1H3/b7-2+
InChIKeyOLZZYVWVRXZCMP-FARCUNLSSA-N
XLogP2.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.98
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole?
The IUPAC name of 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole (CID 20725514) is 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole.
What is the SMILES notation for 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole?
The canonical SMILES for 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole is C/C=C/B1Oc2ccccc2O1.
What is the InChIKey of 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole?
The InChIKey is OLZZYVWVRXZCMP-FARCUNLSSA-N. The full InChI is InChI=1S/C9H9BO2/c1-2-7-10-11-8-5-3-4-6-9(8)12-10/h2-7H,1H3/b7-2+.
What are the key properties of 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole?
2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole has a molecular weight of 159.98 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-prop-1-enyl]-1,3,2-benzodioxaborole is sourced from PubChem (CID 20725514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).