1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C14H19NO2 — CID 15180746

IUPAC1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)C12C=CC(C)(CC1)C1C(=O)NC(=O)C12
InChIInChI=1S/C14H19NO2/c1-8(2)14-6-4-13(3,5-7-14)9-10(14)12(17)15-11(9)16/h4,6,8-10H,5,7H2,1-3H3,(H,15,16,17)
InChIKeySZMPVUBLRFAZCW-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.89
Rot. Bonds1

About 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 15180746) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID15180746
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)C12C=CC(C)(CC1)C1C(=O)NC(=O)C12
InChIInChI=1S/C14H19NO2/c1-8(2)14-6-4-13(3,5-7-14)9-10(14)12(17)15-11(9)16/h4,6,8-10H,5,7H2,1-3H3,(H,15,16,17)
InChIKeySZMPVUBLRFAZCW-UHFFFAOYSA-N
XLogP1.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 15180746) is 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(C)C12C=CC(C)(CC1)C1C(=O)NC(=O)C12.
What is the InChIKey of 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is SZMPVUBLRFAZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-8(2)14-6-4-13(3,5-7-14)9-10(14)12(17)15-11(9)16/h4,6,8-10H,5,7H2,1-3H3,(H,15,16,17).
What are the key properties of 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 233.31 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 15180746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).