3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene

C8H9N — CID 130347104

IUPAC3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC1=CN=C=CC(C)=C1
InChIInChI=1S/C8H9N/c1-7-3-4-9-6-8(2)5-7/h3,5-6H,1-2H3
InChIKeyKYLWHBBYHMUVJY-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.08
Rot. Bonds

About 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene

3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 130347104) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID130347104
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC1=CN=C=CC(C)=C1
InChIInChI=1S/C8H9N/c1-7-3-4-9-6-8(2)5-7/h3,5-6H,1-2H3
InChIKeyKYLWHBBYHMUVJY-UHFFFAOYSA-N
XLogP2.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.17
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene (CID 130347104) is 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene is CC1=CN=C=CC(C)=C1.
What is the InChIKey of 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is KYLWHBBYHMUVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-7-3-4-9-6-8(2)5-7/h3,5-6H,1-2H3.
What are the key properties of 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene?
3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 119.17 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 130347104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).