(3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione

C13H18N2O2 — CID 102056795

IUPAC(3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione
SMILESC=CCN1C[C@H]2CN(CC=C)C(=O)[C@H]2CC1=O
InChIInChI=1S/C13H18N2O2/c1-3-5-14-8-10-9-15(6-4-2)13(17)11(10)7-12(14)16/h3-4,10-11H,1-2,5-9H2/t10-,11-/m0/s1
InChIKeyAWILWGPOEUCZIF-QWRGUYRKSA-N
MW234.30 g/mol
LogP0.67
Rot. Bonds4

About (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione

(3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione (PubChem CID 102056795) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione.

Molecular Properties

Compound Name(3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione
PubChem CID102056795
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione
SMILESC=CCN1C[C@H]2CN(CC=C)C(=O)[C@H]2CC1=O
InChIInChI=1S/C13H18N2O2/c1-3-5-14-8-10-9-15(6-4-2)13(17)11(10)7-12(14)16/h3-4,10-11H,1-2,5-9H2/t10-,11-/m0/s1
InChIKeyAWILWGPOEUCZIF-QWRGUYRKSA-N
XLogP0.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione?
The IUPAC name of (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione (CID 102056795) is (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione.
What is the SMILES notation for (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione?
The canonical SMILES for (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione is C=CCN1C[C@H]2CN(CC=C)C(=O)[C@H]2CC1=O.
What is the InChIKey of (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione?
The InChIKey is AWILWGPOEUCZIF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-5-14-8-10-9-15(6-4-2)13(17)11(10)7-12(14)16/h3-4,10-11H,1-2,5-9H2/t10-,11-/m0/s1.
What are the key properties of (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione?
(3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione has a molecular weight of 234.30 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2,5-bis(prop-2-enyl)-3a,4,7,7a-tetrahydro-3H-pyrrolo[3,4-c]pyridine-1,6-dione is sourced from PubChem (CID 102056795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).