2-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C5H8BNO4 — CID 143678699

IUPAC2-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCB1OC(=O)CNCC(=O)O1
InChIInChI=1S/C5H8BNO4/c1-6-10-4(8)2-7-3-5(9)11-6/h7H,2-3H2,1H3
InChIKeyYKOGVVIQSRMEFR-UHFFFAOYSA-N
MW156.93 g/mol
LogP-1.21
Rot. Bonds

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

2-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 143678699) has the molecular formula C5H8BNO4 and a molecular weight of 156.93 g/mol. Its IUPAC name is 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID143678699
Molecular FormulaC5H8BNO4
Molecular Weight156.93 g/mol
Exact Mass157.05
IUPAC Name2-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCB1OC(=O)CNCC(=O)O1
InChIInChI=1S/C5H8BNO4/c1-6-10-4(8)2-7-3-5(9)11-6/h7H,2-3H2,1H3
InChIKeyYKOGVVIQSRMEFR-UHFFFAOYSA-N
XLogP-1.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.93
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
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 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 143678699) is 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CB1OC(=O)CNCC(=O)O1.
What is the InChIKey of 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is YKOGVVIQSRMEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BNO4/c1-6-10-4(8)2-7-3-5(9)11-6/h7H,2-3H2,1H3.
What are the key properties of 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 156.93 g/mol, XLogP of -1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 143678699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).