4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene

C6H7N2+ — CID 123874377

IUPAC4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene
SMILESCC1=[N+]=CN=CC=C1
InChIInChI=1S/C6H7N2/c1-6-3-2-4-7-5-8-6/h2-5H,1H3/q+1
InChIKeyDUMSAFFPEZXRGJ-UHFFFAOYSA-N
MW107.14 g/mol
LogP0.18
Rot. Bonds

About 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene

4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene (PubChem CID 123874377) has the molecular formula C6H7N2+ and a molecular weight of 107.14 g/mol. Its IUPAC name is 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene.

Molecular Properties

Compound Name4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene
PubChem CID123874377
Molecular FormulaC6H7N2+
Molecular Weight107.14 g/mol
Exact Mass107.06
IUPAC Name4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene
SMILESCC1=[N+]=CN=CC=C1
InChIInChI=1S/C6H7N2/c1-6-3-2-4-7-5-8-6/h2-5H,1H3/q+1
InChIKeyDUMSAFFPEZXRGJ-UHFFFAOYSA-N
XLogP0.18
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.14
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene?
The IUPAC name of 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene (CID 123874377) is 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene.
What is the SMILES notation for 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene?
The canonical SMILES for 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene is CC1=[N+]=CN=CC=C1.
What is the InChIKey of 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene?
The InChIKey is DUMSAFFPEZXRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N2/c1-6-3-2-4-7-5-8-6/h2-5H,1H3/q+1.
What are the key properties of 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene?
4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene has a molecular weight of 107.14 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-aza-3-azoniacyclohepta-2,3,5,7-tetraene is sourced from PubChem (CID 123874377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).