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

C10H14BNO5 — CID 162413645

IUPAC2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(CC(=O)C2CC2)OC(=O)C1
InChIInChI=1S/C10H14BNO5/c1-12-5-9(14)16-11(17-10(15)6-12)4-8(13)7-2-3-7/h7H,2-6H2,1H3
InChIKeyNEHLVFRDOGDSTH-UHFFFAOYSA-N
MW239.04 g/mol
LogP-0.51
Rot. Bonds3

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

2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 162413645) has the molecular formula C10H14BNO5 and a molecular weight of 239.04 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID162413645
Molecular FormulaC10H14BNO5
Molecular Weight239.04 g/mol
Exact Mass239.10
IUPAC Name2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(CC(=O)C2CC2)OC(=O)C1
InChIInChI=1S/C10H14BNO5/c1-12-5-9(14)16-11(17-10(15)6-12)4-8(13)7-2-3-7/h7H,2-6H2,1H3
InChIKeyNEHLVFRDOGDSTH-UHFFFAOYSA-N
XLogP-0.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 162413645) is 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(CC(=O)C2CC2)OC(=O)C1.
What is the InChIKey of 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is NEHLVFRDOGDSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO5/c1-12-5-9(14)16-11(17-10(15)6-12)4-8(13)7-2-3-7/h7H,2-6H2,1H3.
What are the key properties of 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 239.04 g/mol, XLogP of -0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-oxoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 162413645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).