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

C11H15ClN2O3 — CID 121202406

IUPAC2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCN1C(=O)C2CN(C(=O)CCCl)CC2C1=O
InChIInChI=1S/C11H15ClN2O3/c1-2-14-10(16)7-5-13(9(15)3-4-12)6-8(7)11(14)17/h7-8H,2-6H2,1H3
InChIKeyLBXIKLMEFSOLOA-UHFFFAOYSA-N
MW258.70 g/mol
LogP0.08
Rot. Bonds3

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

2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 121202406) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID121202406
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCN1C(=O)C2CN(C(=O)CCCl)CC2C1=O
InChIInChI=1S/C11H15ClN2O3/c1-2-14-10(16)7-5-13(9(15)3-4-12)6-8(7)11(14)17/h7-8H,2-6H2,1H3
InChIKeyLBXIKLMEFSOLOA-UHFFFAOYSA-N
XLogP0.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

(3aR,6aS)-2-methyl-5-propanoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 110876213
(3aR,6aS)-5-isopentyl-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 110876217
(3aR,6aS)-5-ethyl-2-methyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 10797508
2,5-Dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 14158885
2,5-Dimethyl-3a,6a-dihydropyrrolo[3,4-c]pyrrole-1,3,4,6-tetrone
CID 163725944
2-Methyl-5-propyl-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91916029
(3aR,6aS)-2,5-dimethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 110876216
5-(2-chloroacetyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 121202382
5-(2-chloropropanoyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 121202383
5-(2-chlorobutanoyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 121202384
5-(3-chloropropanoyl)-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 121202385
3-(5-methyl-4,6-dioxohexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)-3-oxopropanenitrile
CID 121202395

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 121202406) is 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is CCN1C(=O)C2CN(C(=O)CCCl)CC2C1=O.
What is the InChIKey of 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is LBXIKLMEFSOLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-2-14-10(16)7-5-13(9(15)3-4-12)6-8(7)11(14)17/h7-8H,2-6H2,1H3.
What are the key properties of 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 258.70 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropanoyl)-5-ethyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 121202406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).