4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine

C10H15N3 — CID 142867092

IUPAC4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine
SMILESC=CC1(C)/C=N\C(C)(C)/C=N\C=N/1
InChIInChI=1S/C10H15N3/c1-5-10(4)7-12-9(2,3)6-11-8-13-10/h5-8H,1H2,2-4H3/b11-6-,12-7-,13-8-
InChIKeyOVXRXKMJCKFFEH-COOCMOKFSA-N
MW177.25 g/mol
LogP1.89
Rot. Bonds1

About 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine

4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine (PubChem CID 142867092) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine.

Molecular Properties

Compound Name4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine
PubChem CID142867092
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine
SMILESC=CC1(C)/C=N\C(C)(C)/C=N\C=N/1
InChIInChI=1S/C10H15N3/c1-5-10(4)7-12-9(2,3)6-11-8-13-10/h5-8H,1H2,2-4H3/b11-6-,12-7-,13-8-
InChIKeyOVXRXKMJCKFFEH-COOCMOKFSA-N
XLogP1.89
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine?
The IUPAC name of 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine (CID 142867092) is 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine.
What is the SMILES notation for 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine?
The canonical SMILES for 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine is C=CC1(C)/C=N\C(C)(C)/C=N\C=N/1.
What is the InChIKey of 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine?
The InChIKey is OVXRXKMJCKFFEH-COOCMOKFSA-N. The full InChI is InChI=1S/C10H15N3/c1-5-10(4)7-12-9(2,3)6-11-8-13-10/h5-8H,1H2,2-4H3/b11-6-,12-7-,13-8-.
What are the key properties of 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine?
4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine has a molecular weight of 177.25 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4,7,7-trimethyl-1,3,6-triazocine is sourced from PubChem (CID 142867092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).