4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H17NO2 — CID 22405986

IUPAC4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)CC12C=CC(C1)C1C(=O)N(C)C(=O)C12
InChIInChI=1S/C14H17NO2/c1-8(2)6-14-5-4-9(7-14)10-11(14)13(17)15(3)12(10)16/h4-5,9-11H,1,6-7H2,2-3H3
InChIKeyOERMSDNWEUDGNC-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.76
Rot. Bonds2

About 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 22405986) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID22405986
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)CC12C=CC(C1)C1C(=O)N(C)C(=O)C12
InChIInChI=1S/C14H17NO2/c1-8(2)6-14-5-4-9(7-14)10-11(14)13(17)15(3)12(10)16/h4-5,9-11H,1,6-7H2,2-3H3
InChIKeyOERMSDNWEUDGNC-UHFFFAOYSA-N
XLogP1.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 22405986) is 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=C(C)CC12C=CC(C1)C1C(=O)N(C)C(=O)C12.
What is the InChIKey of 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OERMSDNWEUDGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-8(2)6-14-5-4-9(7-14)10-11(14)13(17)15(3)12(10)16/h4-5,9-11H,1,6-7H2,2-3H3.
What are the key properties of 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 231.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 22405986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).