1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione

C11H15NO2 — CID 76973344

IUPAC1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione
SMILESO=[13C]1[13CH2]C[13CH2][13C](=O)N1CC1CC=CC1
InChIInChI=1S/C11H15NO2/c13-10-6-3-7-11(14)12(10)8-9-4-1-2-5-9/h1-2,9H,3-8H2/i6+1,7+1,10+1,11+1
InChIKeyUGXJEKOHANPBQO-JELBLWPASA-N
MW197.22 g/mol
LogP1.49
Rot. Bonds2

About 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione

1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione (PubChem CID 76973344) has the molecular formula C11H15NO2 and a molecular weight of 197.22 g/mol. Its IUPAC name is 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione.

Molecular Properties

Compound Name1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione
PubChem CID76973344
Molecular FormulaC11H15NO2
Molecular Weight197.22 g/mol
Exact Mass197.12
IUPAC Name1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione
SMILESO=[13C]1[13CH2]C[13CH2][13C](=O)N1CC1CC=CC1
InChIInChI=1S/C11H15NO2/c13-10-6-3-7-11(14)12(10)8-9-4-1-2-5-9/h1-2,9H,3-8H2/i6+1,7+1,10+1,11+1
InChIKeyUGXJEKOHANPBQO-JELBLWPASA-N
XLogP1.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.49
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 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione?
The IUPAC name of 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione (CID 76973344) is 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione.
What is the SMILES notation for 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione?
The canonical SMILES for 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione is O=[13C]1[13CH2]C[13CH2][13C](=O)N1CC1CC=CC1.
What is the InChIKey of 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione?
The InChIKey is UGXJEKOHANPBQO-JELBLWPASA-N. The full InChI is InChI=1S/C11H15NO2/c13-10-6-3-7-11(14)12(10)8-9-4-1-2-5-9/h1-2,9H,3-8H2/i6+1,7+1,10+1,11+1.
What are the key properties of 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione?
1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione has a molecular weight of 197.22 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopent-3-en-1-ylmethyl)(2,3,5,6-13C4)azinane-2,6-dione is sourced from PubChem (CID 76973344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).