5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione

C8H12N2O2 — CID 20648223

IUPAC5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione
SMILESCN1CCC(=O)/C=N\CCC1=O
InChIInChI=1S/C8H12N2O2/c1-10-5-3-7(11)6-9-4-2-8(10)12/h6H,2-5H2,1H3/b9-6-
InChIKeyYBULGAWDHGUROS-TWGQIWQCSA-N
MW168.20 g/mol
LogP-0.12
Rot. Bonds

About 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione

5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione (PubChem CID 20648223) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione.

Molecular Properties

Compound Name5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione
PubChem CID20648223
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione
SMILESCN1CCC(=O)/C=N\CCC1=O
InChIInChI=1S/C8H12N2O2/c1-10-5-3-7(11)6-9-4-2-8(10)12/h6H,2-5H2,1H3/b9-6-
InChIKeyYBULGAWDHGUROS-TWGQIWQCSA-N
XLogP-0.12
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione?
The IUPAC name of 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione (CID 20648223) is 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione.
What is the SMILES notation for 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione?
The canonical SMILES for 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione is CN1CCC(=O)/C=N\CCC1=O.
What is the InChIKey of 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione?
The InChIKey is YBULGAWDHGUROS-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-10-5-3-7(11)6-9-4-2-8(10)12/h6H,2-5H2,1H3/b9-6-.
What are the key properties of 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione?
5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione has a molecular weight of 168.20 g/mol, XLogP of -0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione is sourced from PubChem (CID 20648223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).