2-cyclohexyl-1,3,2-benzodioxaborinin-4-one

C13H15BO3 — CID 590666

IUPAC2-cyclohexyl-1,3,2-benzodioxaborinin-4-one
SMILESO=C1OB(C2CCCCC2)Oc2ccccc21
InChIInChI=1S/C13H15BO3/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
InChIKeyVFIMOVGNSYCDNJ-UHFFFAOYSA-N
MW230.07 g/mol
LogP3.06
Rot. Bonds1

About 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one

2-cyclohexyl-1,3,2-benzodioxaborinin-4-one (PubChem CID 590666) has the molecular formula C13H15BO3 and a molecular weight of 230.07 g/mol. Its IUPAC name is 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-1,3,2-benzodioxaborinin-4-one
PubChem CID590666
Molecular FormulaC13H15BO3
Molecular Weight230.07 g/mol
Exact Mass230.11
IUPAC Name2-cyclohexyl-1,3,2-benzodioxaborinin-4-one
SMILESO=C1OB(C2CCCCC2)Oc2ccccc21
InChIInChI=1S/C13H15BO3/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
InChIKeyVFIMOVGNSYCDNJ-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 53.06
H-Bond Donors ≤ 50
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 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one?
The IUPAC name of 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one (CID 590666) is 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one.
What is the SMILES notation for 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one?
The canonical SMILES for 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one is O=C1OB(C2CCCCC2)Oc2ccccc21.
What is the InChIKey of 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one?
The InChIKey is VFIMOVGNSYCDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BO3/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2.
What are the key properties of 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one?
2-cyclohexyl-1,3,2-benzodioxaborinin-4-one has a molecular weight of 230.07 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1,3,2-benzodioxaborinin-4-one is sourced from PubChem (CID 590666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).