3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene

C18H32N4 — CID 160616860

IUPAC3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene
SMILESCC(C)C1CCC/C=C/CCC1.Cc1nnc(C(C)C)nn1
InChIInChI=1S/C12H22.C6H10N4/c1-11(2)12-9-7-5-3-4-6-8-10-12;1-4(2)6-9-7-5(3)8-10-6/h3-4,11-12H,5-10H2,1-2H3;4H,1-3H3/b4-3+;
InChIKeyRGEZCXHLKLOFPK-BJILWQEISA-N
MW304.48 g/mol
LogP4.87
Rot. Bonds2

About 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene

3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene (PubChem CID 160616860) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene.

Molecular Properties

Compound Name3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene
PubChem CID160616860
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene
SMILESCC(C)C1CCC/C=C/CCC1.Cc1nnc(C(C)C)nn1
InChIInChI=1S/C12H22.C6H10N4/c1-11(2)12-9-7-5-3-4-6-8-10-12;1-4(2)6-9-7-5(3)8-10-6/h3-4,11-12H,5-10H2,1-2H3;4H,1-3H3/b4-3+;
InChIKeyRGEZCXHLKLOFPK-BJILWQEISA-N
XLogP4.87
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene?
The IUPAC name of 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene (CID 160616860) is 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene.
What is the SMILES notation for 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene?
The canonical SMILES for 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene is CC(C)C1CCC/C=C/CCC1.Cc1nnc(C(C)C)nn1.
What is the InChIKey of 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene?
The InChIKey is RGEZCXHLKLOFPK-BJILWQEISA-N. The full InChI is InChI=1S/C12H22.C6H10N4/c1-11(2)12-9-7-5-3-4-6-8-10-12;1-4(2)6-9-7-5(3)8-10-6/h3-4,11-12H,5-10H2,1-2H3;4H,1-3H3/b4-3+;.
What are the key properties of 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene?
3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene has a molecular weight of 304.48 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-yl-1,2,4,5-tetrazine;(1E)-6-propan-2-ylcyclononene is sourced from PubChem (CID 160616860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).