3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole

C13H17N — CID 166778589

IUPAC3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole
SMILESC=CC1CN(C)C2=C1CCC=C=CC2
InChIInChI=1S/C13H17N/c1-3-11-10-14(2)13-9-7-5-4-6-8-12(11)13/h3-4,7,11H,1,6,8-10H2,2H3
InChIKeyJZFYRFNJTWZULL-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.88
Rot. Bonds1

About 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole

3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole (PubChem CID 166778589) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole.

Molecular Properties

Compound Name3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole
PubChem CID166778589
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole
SMILESC=CC1CN(C)C2=C1CCC=C=CC2
InChIInChI=1S/C13H17N/c1-3-11-10-14(2)13-9-7-5-4-6-8-12(11)13/h3-4,7,11H,1,6,8-10H2,2H3
InChIKeyJZFYRFNJTWZULL-UHFFFAOYSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.88
H-Bond Donors ≤ 50
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-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole?
The IUPAC name of 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole (CID 166778589) is 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole.
What is the SMILES notation for 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole?
The canonical SMILES for 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole is C=CC1CN(C)C2=C1CCC=C=CC2.
What is the InChIKey of 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole?
The InChIKey is JZFYRFNJTWZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-11-10-14(2)13-9-7-5-4-6-8-12(11)13/h3-4,7,11H,1,6,8-10H2,2H3.
What are the key properties of 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole?
3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole has a molecular weight of 187.29 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-methyl-3,4,5,9-tetrahydro-2H-cycloocta[b]pyrrole is sourced from PubChem (CID 166778589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).