2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene

C7H10N+ — CID 91142984

IUPAC2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene
SMILESC[N+]1=C2C=C(CC2)C1
InChIInChI=1S/C7H10N/c1-8-5-6-2-3-7(8)4-6/h4H,2-3,5H2,1H3/q+1
InChIKeyQCRREVQGDQFAGC-UHFFFAOYSA-N
MW108.16 g/mol
LogP0.80
Rot. Bonds

About 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene

2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene (PubChem CID 91142984) has the molecular formula C7H10N+ and a molecular weight of 108.16 g/mol. Its IUPAC name is 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene.

Molecular Properties

Compound Name2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene
PubChem CID91142984
Molecular FormulaC7H10N+
Molecular Weight108.16 g/mol
Exact Mass108.08
IUPAC Name2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene
SMILESC[N+]1=C2C=C(CC2)C1
InChIInChI=1S/C7H10N/c1-8-5-6-2-3-7(8)4-6/h4H,2-3,5H2,1H3/q+1
InChIKeyQCRREVQGDQFAGC-UHFFFAOYSA-N
XLogP0.80
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(5E)-5-ethylidene-6-methyl-3,4-dihydro-2H-pyridine
CID 143520020
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5-(4-ethenyl-2-methylbenzene-5-id-1-yl)-1-methyl-3,4-dihydro-2H-pyrrol-1-ium;henicosakis(yttrium)
CID 158525456
1,4,5-Trimethyl-2,3-dihydrocyclopenta[b]pyrrol-1-ium
CID 169322691
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1,6-dimethyl-3,5-dimethylidene-2H-pyridin-1-ium
CID 69527426
1-methyl-3,5-dihydro-2H-indol-1-ium
CID 122386243
1-Methyl-2,3,4,6-tetrahydroquinolin-1-ium
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CID 122386247

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene?
The IUPAC name of 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene (CID 91142984) is 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene.
What is the SMILES notation for 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene?
The canonical SMILES for 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene is C[N+]1=C2C=C(CC2)C1.
What is the InChIKey of 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene?
The InChIKey is QCRREVQGDQFAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N/c1-8-5-6-2-3-7(8)4-6/h4H,2-3,5H2,1H3/q+1.
What are the key properties of 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene?
2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene has a molecular weight of 108.16 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-azoniabicyclo[2.2.1]hepta-1,4(7)-diene is sourced from PubChem (CID 91142984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).