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

C9H11ClN2O3 — CID 121202382

IUPAC5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)C2CN(C(=O)CCl)CC2C1=O
InChIInChI=1S/C9H11ClN2O3/c1-11-8(14)5-3-12(7(13)2-10)4-6(5)9(11)15/h5-6H,2-4H2,1H3
InChIKeyFMSPGGCGOBKCAM-UHFFFAOYSA-N
MW230.65 g/mol
LogP-0.70
Rot. Bonds1

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

5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 121202382) has the molecular formula C9H11ClN2O3 and a molecular weight of 230.65 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID121202382
Molecular FormulaC9H11ClN2O3
Molecular Weight230.65 g/mol
Exact Mass230.05
IUPAC Name5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)C2CN(C(=O)CCl)CC2C1=O
InChIInChI=1S/C9H11ClN2O3/c1-11-8(14)5-3-12(7(13)2-10)4-6(5)9(11)15/h5-6H,2-4H2,1H3
InChIKeyFMSPGGCGOBKCAM-UHFFFAOYSA-N
XLogP-0.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 5-0.70
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-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of 5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 121202382) is 5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for 5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for 5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CN1C(=O)C2CN(C(=O)CCl)CC2C1=O.
What is the InChIKey of 5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is FMSPGGCGOBKCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3/c1-11-8(14)5-3-12(7(13)2-10)4-6(5)9(11)15/h5-6H,2-4H2,1H3.
What are the key properties of 5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 230.65 g/mol, XLogP of -0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 121202382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).