2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C13H20N2O2 — CID 103073119

IUPAC2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C(CN)CN1C(=O)C2CC(CC)CC2C1=O
InChIInChI=1S/C13H20N2O2/c1-3-9-4-10-11(5-9)13(17)15(12(10)16)7-8(2)6-14/h9-11H,2-7,14H2,1H3
InChIKeyNPTUKWZBLODDIW-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.92
Rot. Bonds4

About 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103073119) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103073119
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESC=C(CN)CN1C(=O)C2CC(CC)CC2C1=O
InChIInChI=1S/C13H20N2O2/c1-3-9-4-10-11(5-9)13(17)15(12(10)16)7-8(2)6-14/h9-11H,2-7,14H2,1H3
InChIKeyNPTUKWZBLODDIW-UHFFFAOYSA-N
XLogP0.92
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.92
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 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103073119) is 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is C=C(CN)CN1C(=O)C2CC(CC)CC2C1=O.
What is the InChIKey of 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is NPTUKWZBLODDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-9-4-10-11(5-9)13(17)15(12(10)16)7-8(2)6-14/h9-11H,2-7,14H2,1H3.
What are the key properties of 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 236.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)prop-2-enyl]-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103073119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).