5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C11H15ClN2O3 — CID 121202384

IUPAC5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCCC(Cl)C(=O)N1CC2C(=O)N(C)C(=O)C2C1
InChIInChI=1S/C11H15ClN2O3/c1-3-8(12)11(17)14-4-6-7(5-14)10(16)13(2)9(6)15/h6-8H,3-5H2,1-2H3
InChIKeyJCNRJLCJQFYKJU-UHFFFAOYSA-N
MW258.70 g/mol
LogP0.08
Rot. Bonds2

About 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 121202384) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID121202384
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCCC(Cl)C(=O)N1CC2C(=O)N(C)C(=O)C2C1
InChIInChI=1S/C11H15ClN2O3/c1-3-8(12)11(17)14-4-6-7(5-14)10(16)13(2)9(6)15/h6-8H,3-5H2,1-2H3
InChIKeyJCNRJLCJQFYKJU-UHFFFAOYSA-N
XLogP0.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 121202384) is 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CCC(Cl)C(=O)N1CC2C(=O)N(C)C(=O)C2C1.
What is the InChIKey of 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is JCNRJLCJQFYKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-3-8(12)11(17)14-4-6-7(5-14)10(16)13(2)9(6)15/h6-8H,3-5H2,1-2H3.
What are the key properties of 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 258.70 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorobutanoyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 121202384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).