3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

C10H14N2O2 — CID 85247290

IUPAC3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCC(C)=CCN1NC(=O)C2CC2C1=O
InChIInChI=1S/C10H14N2O2/c1-6(2)3-4-12-10(14)8-5-7(8)9(13)11-12/h3,7-8H,4-5H2,1-2H3,(H,11,13)
InChIKeyRHUNXYAQAOIYCL-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.46
Rot. Bonds2

About 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 85247290) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID85247290
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCC(C)=CCN1NC(=O)C2CC2C1=O
InChIInChI=1S/C10H14N2O2/c1-6(2)3-4-12-10(14)8-5-7(8)9(13)11-12/h3,7-8H,4-5H2,1-2H3,(H,11,13)
InChIKeyRHUNXYAQAOIYCL-UHFFFAOYSA-N
XLogP0.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Prop-2-enyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10630894
3-Butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10773775
(+/-)-3-(2-Methyl-2-propen-1-yl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10821240
(+/-)-3-Isobutyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 19936397
(1S,6R)-3-(2-methylpropyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511637
(1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10726472

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 85247290) is 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is CC(C)=CCN1NC(=O)C2CC2C1=O.
What is the InChIKey of 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is RHUNXYAQAOIYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-6(2)3-4-12-10(14)8-5-7(8)9(13)11-12/h3,7-8H,4-5H2,1-2H3,(H,11,13).
What are the key properties of 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 194.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 85247290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).