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

C9H12N2O2 — CID 10821240

IUPAC3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESC=C(C)CN1NC(=O)C2CC2C1=O
InChIInChI=1S/C9H12N2O2/c1-5(2)4-11-9(13)7-3-6(7)8(12)10-11/h6-7H,1,3-4H2,2H3,(H,10,12)
InChIKeyFZSSDJDHAWTDJE-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.07
Rot. Bonds2

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

3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 10821240) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID10821240
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESC=C(C)CN1NC(=O)C2CC2C1=O
InChIInChI=1S/C9H12N2O2/c1-5(2)4-11-9(13)7-3-6(7)8(12)10-11/h6-7H,1,3-4H2,2H3,(H,10,12)
InChIKeyFZSSDJDHAWTDJE-UHFFFAOYSA-N
XLogP0.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 10821240) is 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is C=C(C)CN1NC(=O)C2CC2C1=O.
What is the InChIKey of 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is FZSSDJDHAWTDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5(2)4-11-9(13)7-3-6(7)8(12)10-11/h6-7H,1,3-4H2,2H3,(H,10,12).
What are the key properties of 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 180.21 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 10821240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).