6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione

C13H14BNO4 — CID 71310892

IUPAC6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC=C(B1OC(=O)CN(C)CC(=O)O1)c1ccccc1
InChIInChI=1S/C13H14BNO4/c1-10(11-6-4-3-5-7-11)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3
InChIKeyLDAWJVVAQPYNSX-UHFFFAOYSA-N
MW259.07 g/mol
LogP0.76
Rot. Bonds2

About 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 71310892) has the molecular formula C13H14BNO4 and a molecular weight of 259.07 g/mol. Its IUPAC name is 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID71310892
Molecular FormulaC13H14BNO4
Molecular Weight259.07 g/mol
Exact Mass259.10
IUPAC Name6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione
SMILESC=C(B1OC(=O)CN(C)CC(=O)O1)c1ccccc1
InChIInChI=1S/C13H14BNO4/c1-10(11-6-4-3-5-7-11)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3
InChIKeyLDAWJVVAQPYNSX-UHFFFAOYSA-N
XLogP0.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione (CID 71310892) is 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione is C=C(B1OC(=O)CN(C)CC(=O)O1)c1ccccc1.
What is the InChIKey of 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is LDAWJVVAQPYNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BNO4/c1-10(11-6-4-3-5-7-11)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3.
What are the key properties of 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 259.07 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1-phenylethenyl)-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 71310892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).