bicyclo[2.2.2]oct-5-en-2-amine

C8H13N — CID 13003781

IUPACbicyclo[2.2.2]oct-5-en-2-amine
SMILESNC1CC2C=CC1CC2
InChIInChI=1S/C8H13N/c9-8-5-6-1-3-7(8)4-2-6/h1,3,6-8H,2,4-5,9H2
InChIKeySHTMBSFKOKRCSH-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.30
Rot. Bonds

About bicyclo[2.2.2]oct-5-en-2-amine

bicyclo[2.2.2]oct-5-en-2-amine (PubChem CID 13003781) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is bicyclo[2.2.2]oct-5-en-2-amine.

Molecular Properties

Compound Namebicyclo[2.2.2]oct-5-en-2-amine
PubChem CID13003781
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Namebicyclo[2.2.2]oct-5-en-2-amine
SMILESNC1CC2C=CC1CC2
InChIInChI=1S/C8H13N/c9-8-5-6-1-3-7(8)4-2-6/h1,3,6-8H,2,4-5,9H2
InChIKeySHTMBSFKOKRCSH-UHFFFAOYSA-N
XLogP1.30
TPSA26.02 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 ≤ 51.30
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 bicyclo[2.2.2]oct-5-en-2-amine?
The IUPAC name of bicyclo[2.2.2]oct-5-en-2-amine (CID 13003781) is bicyclo[2.2.2]oct-5-en-2-amine.
What is the SMILES notation for bicyclo[2.2.2]oct-5-en-2-amine?
The canonical SMILES for bicyclo[2.2.2]oct-5-en-2-amine is NC1CC2C=CC1CC2.
What is the InChIKey of bicyclo[2.2.2]oct-5-en-2-amine?
The InChIKey is SHTMBSFKOKRCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c9-8-5-6-1-3-7(8)4-2-6/h1,3,6-8H,2,4-5,9H2.
What are the key properties of bicyclo[2.2.2]oct-5-en-2-amine?
bicyclo[2.2.2]oct-5-en-2-amine has a molecular weight of 123.20 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]oct-5-en-2-amine is sourced from PubChem (CID 13003781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).