1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C18H21ClN2O4 — CID 3857490

IUPAC1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3cccc(Cl)c3)NC(C(=O)O)(C(C)C)C2C1=O
InChIInChI=1S/C18H21ClN2O4/c1-4-21-15(22)12-13(16(21)23)18(9(2)3,17(24)25)20-14(12)10-6-5-7-11(19)8-10/h5-9,12-14,20H,4H2,1-3H3,(H,24,25)
InChIKeyJEDJDNHLUDGYKI-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.08
Rot. Bonds4

About 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3857490) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3857490
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCCN1C(=O)C2C(c3cccc(Cl)c3)NC(C(=O)O)(C(C)C)C2C1=O
InChIInChI=1S/C18H21ClN2O4/c1-4-21-15(22)12-13(16(21)23)18(9(2)3,17(24)25)20-14(12)10-6-5-7-11(19)8-10/h5-9,12-14,20H,4H2,1-3H3,(H,24,25)
InChIKeyJEDJDNHLUDGYKI-UHFFFAOYSA-N
XLogP2.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3857490) is 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CCN1C(=O)C2C(c3cccc(Cl)c3)NC(C(=O)O)(C(C)C)C2C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JEDJDNHLUDGYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-4-21-15(22)12-13(16(21)23)18(9(2)3,17(24)25)20-14(12)10-6-5-7-11(19)8-10/h5-9,12-14,20H,4H2,1-3H3,(H,24,25).
What are the key properties of 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 364.83 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-ethyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3857490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).