3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione

C7H7NO2 — CID 135028555

IUPAC3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
SMILESCN1C(=O)C2C=CC2C1=O
InChIInChI=1S/C7H7NO2/c1-8-6(9)4-2-3-5(4)7(8)10/h2-5H,1H3
InChIKeyPKAAQTYQCQMLFA-UHFFFAOYSA-N
MW137.14 g/mol
LogP-0.21
Rot. Bonds

About 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione

3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione (PubChem CID 135028555) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione.

Molecular Properties

Compound Name3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
PubChem CID135028555
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
SMILESCN1C(=O)C2C=CC2C1=O
InChIInChI=1S/C7H7NO2/c1-8-6(9)4-2-3-5(4)7(8)10/h2-5H,1H3
InChIKeyPKAAQTYQCQMLFA-UHFFFAOYSA-N
XLogP-0.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The IUPAC name of 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione (CID 135028555) is 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione.
What is the SMILES notation for 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The canonical SMILES for 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione is CN1C(=O)C2C=CC2C1=O.
What is the InChIKey of 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
The InChIKey is PKAAQTYQCQMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c1-8-6(9)4-2-3-5(4)7(8)10/h2-5H,1H3.
What are the key properties of 3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione?
3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione has a molecular weight of 137.14 g/mol, XLogP of -0.21, 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[3.2.0]hept-6-ene-2,4-dione is sourced from PubChem (CID 135028555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).