3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene

C6H7N — CID 100982387

IUPAC3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
SMILESCC1=NC2C=CC12
InChIInChI=1S/C6H7N/c1-4-5-2-3-6(5)7-4/h2-3,5-6H,1H3
InChIKeyAAFOWOARCTUNAZ-UHFFFAOYSA-N
MW93.13 g/mol
LogP1.02
Rot. Bonds

About 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene

3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene (PubChem CID 100982387) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene.

Molecular Properties

Compound Name3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
PubChem CID100982387
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Name3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
SMILESCC1=NC2C=CC12
InChIInChI=1S/C6H7N/c1-4-5-2-3-6(5)7-4/h2-3,5-6H,1H3
InChIKeyAAFOWOARCTUNAZ-UHFFFAOYSA-N
XLogP1.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The IUPAC name of 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene (CID 100982387) is 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene.
What is the SMILES notation for 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The canonical SMILES for 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene is CC1=NC2C=CC12.
What is the InChIKey of 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The InChIKey is AAFOWOARCTUNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N/c1-4-5-2-3-6(5)7-4/h2-3,5-6H,1H3.
What are the key properties of 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene has a molecular weight of 93.13 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene is sourced from PubChem (CID 100982387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).