7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine

C8H9N2+ — CID 123414029

IUPAC7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine
SMILESC[N+]1=c2cc(N)ccc2=C1
InChIInChI=1S/C8H8N2/c1-10-5-6-2-3-7(9)4-8(6)10/h2-5,9H,1H3/p+1
InChIKeyDLCFINUELVOFAB-UHFFFAOYSA-O
MW133.17 g/mol
LogP-0.86
Rot. Bonds

About 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine

7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine (PubChem CID 123414029) has the molecular formula C8H9N2+ and a molecular weight of 133.17 g/mol. Its IUPAC name is 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine.

Molecular Properties

Compound Name7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine
PubChem CID123414029
Molecular FormulaC8H9N2+
Molecular Weight133.17 g/mol
Exact Mass133.08
IUPAC Name7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine
SMILESC[N+]1=c2cc(N)ccc2=C1
InChIInChI=1S/C8H8N2/c1-10-5-6-2-3-7(9)4-8(6)10/h2-5,9H,1H3/p+1
InChIKeyDLCFINUELVOFAB-UHFFFAOYSA-O
XLogP-0.86
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine?
The IUPAC name of 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine (CID 123414029) is 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine.
What is the SMILES notation for 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine?
The canonical SMILES for 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine is C[N+]1=c2cc(N)ccc2=C1.
What is the InChIKey of 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine?
The InChIKey is DLCFINUELVOFAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2/c1-10-5-6-2-3-7(9)4-8(6)10/h2-5,9H,1H3/p+1.
What are the key properties of 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine?
7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine has a molecular weight of 133.17 g/mol, XLogP of -0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-amine is sourced from PubChem (CID 123414029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).