2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione

C13H19NO2 — CID 101055447

IUPAC2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione
SMILESC=CCCN1CC2C(C(=O)CC2(C)C)C1=O
InChIInChI=1S/C13H19NO2/c1-4-5-6-14-8-9-11(12(14)16)10(15)7-13(9,2)3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyRLAOWIDGLGAHAD-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.64
Rot. Bonds3

About 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione

2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione (PubChem CID 101055447) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione.

Molecular Properties

Compound Name2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione
PubChem CID101055447
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione
SMILESC=CCCN1CC2C(C(=O)CC2(C)C)C1=O
InChIInChI=1S/C13H19NO2/c1-4-5-6-14-8-9-11(12(14)16)10(15)7-13(9,2)3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyRLAOWIDGLGAHAD-UHFFFAOYSA-N
XLogP1.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione?
The IUPAC name of 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione (CID 101055447) is 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione.
What is the SMILES notation for 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione?
The canonical SMILES for 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione is C=CCCN1CC2C(C(=O)CC2(C)C)C1=O.
What is the InChIKey of 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione?
The InChIKey is RLAOWIDGLGAHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-5-6-14-8-9-11(12(14)16)10(15)7-13(9,2)3/h4,9,11H,1,5-8H2,2-3H3.
What are the key properties of 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione?
2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione has a molecular weight of 221.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6,6-dimethyl-1,3a,5,6a-tetrahydrocyclopenta[c]pyrrole-3,4-dione is sourced from PubChem (CID 101055447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).