2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C15H13F2NO3 — CID 114513704

IUPAC2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCC2C1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO3/c16-11-5-4-8(6-12(11)17)13(19)7-18-14(20)9-2-1-3-10(9)15(18)21/h4-6,9-10H,1-3,7H2
InChIKeyKXCCAEGLIDKXSG-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.93
Rot. Bonds3

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

2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513704) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513704
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCC2C1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO3/c16-11-5-4-8(6-12(11)17)13(19)7-18-14(20)9-2-1-3-10(9)15(18)21/h4-6,9-10H,1-3,7H2
InChIKeyKXCCAEGLIDKXSG-UHFFFAOYSA-N
XLogP1.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.93
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-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513704) is 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C(CN1C(=O)C2CCCC2C1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is KXCCAEGLIDKXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c16-11-5-4-8(6-12(11)17)13(19)7-18-14(20)9-2-1-3-10(9)15(18)21/h4-6,9-10H,1-3,7H2.
What are the key properties of 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 293.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).