2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene

C8H11N — CID 89384777

IUPAC2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC=CC2C1N2C
InChIInChI=1S/C8H11N/c1-6-4-3-5-7-8(6)9(7)2/h3-5,7-8H,1-2H3
InChIKeyCMUXQWBHSKEIRP-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.19
Rot. Bonds

About 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene

2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 89384777) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene
PubChem CID89384777
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC=CC2C1N2C
InChIInChI=1S/C8H11N/c1-6-4-3-5-7-8(6)9(7)2/h3-5,7-8H,1-2H3
InChIKeyCMUXQWBHSKEIRP-UHFFFAOYSA-N
XLogP1.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene (CID 89384777) is 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene is CC1=CC=CC2C1N2C.
What is the InChIKey of 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is CMUXQWBHSKEIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-6-4-3-5-7-8(6)9(7)2/h3-5,7-8H,1-2H3.
What are the key properties of 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene?
2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 121.18 g/mol, XLogP of 1.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-7-azabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 89384777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).