3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

C12H11BN2O4 — CID 71310656

IUPAC3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
SMILESCN1CC(=O)OB(c2cccc(C#N)c2)OC(=O)C1
InChIInChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3
InChIKeyRMNLMKOJDVKOHO-UHFFFAOYSA-N
MW258.04 g/mol
LogP-0.71
Rot. Bonds1

About 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile (PubChem CID 71310656) has the molecular formula C12H11BN2O4 and a molecular weight of 258.04 g/mol. Its IUPAC name is 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
PubChem CID71310656
Molecular FormulaC12H11BN2O4
Molecular Weight258.04 g/mol
Exact Mass258.08
IUPAC Name3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
SMILESCN1CC(=O)OB(c2cccc(C#N)c2)OC(=O)C1
InChIInChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3
InChIKeyRMNLMKOJDVKOHO-UHFFFAOYSA-N
XLogP-0.71
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.04
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile?
The IUPAC name of 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile (CID 71310656) is 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile.
What is the SMILES notation for 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile?
The canonical SMILES for 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile is CN1CC(=O)OB(c2cccc(C#N)c2)OC(=O)C1.
What is the InChIKey of 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile?
The InChIKey is RMNLMKOJDVKOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3.
What are the key properties of 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile?
3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile has a molecular weight of 258.04 g/mol, XLogP of -0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile is sourced from PubChem (CID 71310656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).