3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one

C6H10N2O — CID 84647896

IUPAC3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one
SMILESCN1NCC2CC2C1=O
InChIInChI=1S/C6H10N2O/c1-8-6(9)5-2-4(5)3-7-8/h4-5,7H,2-3H2,1H3
InChIKeyLPJLEOWTPVRWTJ-UHFFFAOYSA-N
MW126.16 g/mol
LogP-0.40
Rot. Bonds

About 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one

3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one (PubChem CID 84647896) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one
PubChem CID84647896
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one
SMILESCN1NCC2CC2C1=O
InChIInChI=1S/C6H10N2O/c1-8-6(9)5-2-4(5)3-7-8/h4-5,7H,2-3H2,1H3
InChIKeyLPJLEOWTPVRWTJ-UHFFFAOYSA-N
XLogP-0.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10773775
3-Methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10844454
(+/-)-3-Isobutyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 19936397
1,2-Diazabicyclo[3.2.1]octan-7-one
CID 140465663
2,6-Dimethyldiazepan-3-one
CID 156517271
(1S,6R)-3-(2-methylpropyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511637
3,4-Diazabicyclo[4.1.0]heptan-2-one
CID 84647666
(1S,6R)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 86311732
(1R,6S)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 86311733
(1S,6S)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 98066561
(1R,6R)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 98066563

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one (CID 84647896) is 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one is CN1NCC2CC2C1=O.
What is the InChIKey of 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one?
The InChIKey is LPJLEOWTPVRWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O/c1-8-6(9)5-2-4(5)3-7-8/h4-5,7H,2-3H2,1H3.
What are the key properties of 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one?
3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one has a molecular weight of 126.16 g/mol, XLogP of -0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4-diazabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 84647896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).