2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C12H16ClNO2 — CID 114512921

IUPAC2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(C/C=C/CCl)C(=O)C2C1
InChIInChI=1S/C12H16ClNO2/c1-8-6-9-10(7-8)12(16)14(11(9)15)5-3-2-4-13/h2-3,8-10H,4-7H2,1H3/b3-2+
InChIKeyWQVFNJDQURREGE-NSCUHMNNSA-N
MW241.72 g/mol
LogP1.81
Rot. Bonds3

About 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114512921) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114512921
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCC1CC2C(=O)N(C/C=C/CCl)C(=O)C2C1
InChIInChI=1S/C12H16ClNO2/c1-8-6-9-10(7-8)12(16)14(11(9)15)5-3-2-4-13/h2-3,8-10H,4-7H2,1H3/b3-2+
InChIKeyWQVFNJDQURREGE-NSCUHMNNSA-N
XLogP1.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114512921) is 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CC1CC2C(=O)N(C/C=C/CCl)C(=O)C2C1.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is WQVFNJDQURREGE-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8-6-9-10(7-8)12(16)14(11(9)15)5-3-2-4-13/h2-3,8-10H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 241.72 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-enyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114512921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).