2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile

C13H15F3N2O2 — CID 103368212

IUPAC2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC1CC2C(=O)N(CC(C#N)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C13H15F3N2O2/c1-2-7-3-9-10(4-7)12(20)18(11(9)19)6-8(5-17)13(14,15)16/h7-10H,2-4,6H2,1H3
InChIKeyAACUHGPWEFZPAA-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.11
Rot. Bonds3

About 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368212) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368212
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCCC1CC2C(=O)N(CC(C#N)C(F)(F)F)C(=O)C2C1
InChIInChI=1S/C13H15F3N2O2/c1-2-7-3-9-10(4-7)12(20)18(11(9)19)6-8(5-17)13(14,15)16/h7-10H,2-4,6H2,1H3
InChIKeyAACUHGPWEFZPAA-UHFFFAOYSA-N
XLogP2.11
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103368212) is 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile is CCC1CC2C(=O)N(CC(C#N)C(F)(F)F)C(=O)C2C1.
What is the InChIKey of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is AACUHGPWEFZPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-2-7-3-9-10(4-7)12(20)18(11(9)19)6-8(5-17)13(14,15)16/h7-10H,2-4,6H2,1H3.
What are the key properties of 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 288.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).