2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne

C7H9N2+ — CID 123374014

IUPAC2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne
SMILESCC1=C[N+]#CC(C)N=C1
InChIInChI=1S/C7H9N2/c1-6-3-8-5-7(2)9-4-6/h3-4,7H,1-2H3/q+1
InChIKeyNCFRPOSFYZYQEA-UHFFFAOYSA-N
MW121.16 g/mol
LogP1.70
Rot. Bonds

About 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne

2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne (PubChem CID 123374014) has the molecular formula C7H9N2+ and a molecular weight of 121.16 g/mol. Its IUPAC name is 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne.

Molecular Properties

Compound Name2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne
PubChem CID123374014
Molecular FormulaC7H9N2+
Molecular Weight121.16 g/mol
Exact Mass121.08
IUPAC Name2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne
SMILESCC1=C[N+]#CC(C)N=C1
InChIInChI=1S/C7H9N2/c1-6-3-8-5-7(2)9-4-6/h3-4,7H,1-2H3/q+1
InChIKeyNCFRPOSFYZYQEA-UHFFFAOYSA-N
XLogP1.70
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne?
The IUPAC name of 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne (CID 123374014) is 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne.
What is the SMILES notation for 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne?
The canonical SMILES for 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne is CC1=C[N+]#CC(C)N=C1.
What is the InChIKey of 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne?
The InChIKey is NCFRPOSFYZYQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2/c1-6-3-8-5-7(2)9-4-6/h3-4,7H,1-2H3/q+1.
What are the key properties of 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne?
2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne has a molecular weight of 121.16 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-aza-4-azoniacyclohepta-5,7-dien-3-yne is sourced from PubChem (CID 123374014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).