3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C8H12N2O — CID 68715981

IUPAC3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCC(C)N1N=CC2CC2C1=O
InChIInChI=1S/C8H12N2O/c1-5(2)10-8(11)7-3-6(7)4-9-10/h4-7H,3H2,1-2H3
InChIKeyTXJHFZOTWGVRJY-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.86
Rot. Bonds1

About 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 68715981) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID68715981
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCC(C)N1N=CC2CC2C1=O
InChIInChI=1S/C8H12N2O/c1-5(2)10-8(11)7-3-6(7)4-9-10/h4-7H,3H2,1-2H3
InChIKeyTXJHFZOTWGVRJY-UHFFFAOYSA-N
XLogP0.86
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 146200989
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CID 20641757
2-methyl-4-propan-2-yl-4H-pyrazol-3-one
CID 59297112
2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 139516912
5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 121431618
4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741005
3,5-dimethyl-1-propan-2-ylpyrrolidin-2-one
CID 59280236
4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 114202189
1-propan-2-yl-5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 159038205
3-methyl-6-oxo-1-propan-2-yl-3aH-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 75121153
(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11414353
3-(3-amino-1,2,4-triazol-1-yl)-1-propan-2-ylpyrrolidin-2-one
CID 165482460

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 68715981) is 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is CC(C)N1N=CC2CC2C1=O.
What is the InChIKey of 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is TXJHFZOTWGVRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-5(2)10-8(11)7-3-6(7)4-9-10/h4-7H,3H2,1-2H3.
What are the key properties of 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 152.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 68715981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).