4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C12H15NO3 — CID 58350446

IUPAC4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=CC1CC(C=C)C2C(=O)N(CO)C(=O)C12
InChIInChI=1S/C12H15NO3/c1-3-7-5-8(4-2)10-9(7)11(15)13(6-14)12(10)16/h3-4,7-10,14H,1-2,5-6H2
InChIKeySIWRNTAYXQADJE-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.55
Rot. Bonds3

About 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 58350446) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID58350446
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=CC1CC(C=C)C2C(=O)N(CO)C(=O)C12
InChIInChI=1S/C12H15NO3/c1-3-7-5-8(4-2)10-9(7)11(15)13(6-14)12(10)16/h3-4,7-10,14H,1-2,5-6H2
InChIKeySIWRNTAYXQADJE-UHFFFAOYSA-N
XLogP0.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 58350446) is 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C=CC1CC(C=C)C2C(=O)N(CO)C(=O)C12.
What is the InChIKey of 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is SIWRNTAYXQADJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-7-5-8(4-2)10-9(7)11(15)13(6-14)12(10)16/h3-4,7-10,14H,1-2,5-6H2.
What are the key properties of 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 221.26 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(ethenyl)-2-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 58350446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).