2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene

C9H11N — CID 89271815

IUPAC2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=C=CC(C)=CN=C1C
InChIInChI=1S/C9H11N/c1-7-4-5-8(2)9(3)10-6-7/h4,6H,1-3H3
InChIKeyDIOBITQREBMLNZ-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.47
Rot. Bonds

About 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene

2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 89271815) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID89271815
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=C=CC(C)=CN=C1C
InChIInChI=1S/C9H11N/c1-7-4-5-8(2)9(3)10-6-7/h4,6H,1-3H3
InChIKeyDIOBITQREBMLNZ-UHFFFAOYSA-N
XLogP2.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene (CID 89271815) is 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene is CC1=C=CC(C)=CN=C1C.
What is the InChIKey of 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is DIOBITQREBMLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-7-4-5-8(2)9(3)10-6-7/h4,6H,1-3H3.
What are the key properties of 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene?
2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 133.19 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 89271815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).