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

C8H9N — CID 130193686

IUPAC3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC1=CC=C=NC=C1C
InChIInChI=1S/C8H9N/c1-7-4-3-5-9-6-8(7)2/h3-4,6H,1-2H3
InChIKeyXRWFUJMEYKFMPM-UHFFFAOYSA-N
MW119.17 g/mol
LogP2.08
Rot. Bonds

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

3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 130193686) has the molecular formula C8H9N and a molecular weight of 119.17 g/mol. Its IUPAC name is 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID130193686
Molecular FormulaC8H9N
Molecular Weight119.17 g/mol
Exact Mass119.07
IUPAC Name3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC1=CC=C=NC=C1C
InChIInChI=1S/C8H9N/c1-7-4-3-5-9-6-8(7)2/h3-4,6H,1-2H3
InChIKeyXRWFUJMEYKFMPM-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 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene (CID 130193686) is 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene is CC1=CC=C=NC=C1C.
What is the InChIKey of 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is XRWFUJMEYKFMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N/c1-7-4-3-5-9-6-8(7)2/h3-4,6H,1-2H3.
What are the key properties of 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene?
3,4-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 3,4-dimethyl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 130193686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).