3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene

C7H9N — CID 101149531

IUPAC3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene
SMILESCC1=NC2C=CC12C
InChIInChI=1S/C7H9N/c1-5-7(2)4-3-6(7)8-5/h3-4,6H,1-2H3
InChIKeyOMPCAYUXTFVEMR-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.41
Rot. Bonds

About 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene

3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene (PubChem CID 101149531) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene.

Molecular Properties

Compound Name3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene
PubChem CID101149531
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene
SMILESCC1=NC2C=CC12C
InChIInChI=1S/C7H9N/c1-5-7(2)4-3-6(7)8-5/h3-4,6H,1-2H3
InChIKeyOMPCAYUXTFVEMR-UHFFFAOYSA-N
XLogP1.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The IUPAC name of 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene (CID 101149531) is 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene.
What is the SMILES notation for 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The canonical SMILES for 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene is CC1=NC2C=CC12C.
What is the InChIKey of 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The InChIKey is OMPCAYUXTFVEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-5-7(2)4-3-6(7)8-5/h3-4,6H,1-2H3.
What are the key properties of 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene has a molecular weight of 107.16 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-azabicyclo[2.2.0]hexa-2,5-diene is sourced from PubChem (CID 101149531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).