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

C15H14ClNO3 — CID 114513676

IUPAC2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCC2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C15H14ClNO3/c16-10-4-1-3-9(7-10)13(18)8-17-14(19)11-5-2-6-12(11)15(17)20/h1,3-4,7,11-12H,2,5-6,8H2
InChIKeyAIRPJNOVTGWXSS-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.31
Rot. Bonds3

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

2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114513676) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114513676
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCC2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C15H14ClNO3/c16-10-4-1-3-9(7-10)13(18)8-17-14(19)11-5-2-6-12(11)15(17)20/h1,3-4,7,11-12H,2,5-6,8H2
InChIKeyAIRPJNOVTGWXSS-UHFFFAOYSA-N
XLogP2.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.31
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-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114513676) is 2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is O=C(CN1C(=O)C2CCCC2C1=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is AIRPJNOVTGWXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-10-4-1-3-9(7-10)13(18)8-17-14(19)11-5-2-6-12(11)15(17)20/h1,3-4,7,11-12H,2,5-6,8H2.
What are the key properties of 2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 291.73 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114513676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).