3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene

C8H13N — CID 160711716

IUPAC3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC1(C)NC2C=CC1C2
InChIInChI=1S/C8H13N/c1-8(2)6-3-4-7(5-6)9-8/h3-4,6-7,9H,5H2,1-2H3
InChIKeyWTQWFZIQSQSLJH-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.31
Rot. Bonds

About 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene

3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 160711716) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID160711716
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC1(C)NC2C=CC1C2
InChIInChI=1S/C8H13N/c1-8(2)6-3-4-7(5-6)9-8/h3-4,6-7,9H,5H2,1-2H3
InChIKeyWTQWFZIQSQSLJH-UHFFFAOYSA-N
XLogP1.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene (CID 160711716) is 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene is CC1(C)NC2C=CC1C2.
What is the InChIKey of 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is WTQWFZIQSQSLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(2)6-3-4-7(5-6)9-8/h3-4,6-7,9H,5H2,1-2H3.
What are the key properties of 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene?
3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 123.20 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 160711716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).