3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione

C6H5NO2 — CID 70121327

IUPAC3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione
SMILESCN1C(=O)C2=CC2C1=O
InChIInChI=1S/C6H5NO2/c1-7-5(8)3-2-4(3)6(7)9/h2-3H,1H3
InChIKeyGSGMLUPZORSBNS-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.46
Rot. Bonds

About 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione

3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione (PubChem CID 70121327) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione.

Molecular Properties

Compound Name3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione
PubChem CID70121327
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione
SMILESCN1C(=O)C2=CC2C1=O
InChIInChI=1S/C6H5NO2/c1-7-5(8)3-2-4(3)6(7)9/h2-3H,1H3
InChIKeyGSGMLUPZORSBNS-UHFFFAOYSA-N
XLogP-0.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione?
The IUPAC name of 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione (CID 70121327) is 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione.
What is the SMILES notation for 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione?
The canonical SMILES for 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione is CN1C(=O)C2=CC2C1=O.
What is the InChIKey of 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione?
The InChIKey is GSGMLUPZORSBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c1-7-5(8)3-2-4(3)6(7)9/h2-3H,1H3.
What are the key properties of 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione?
3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione has a molecular weight of 123.11 g/mol, XLogP of -0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-azabicyclo[3.1.0]hex-1(6)-ene-2,4-dione is sourced from PubChem (CID 70121327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).