1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C14H13ClN2O6 — CID 3405529

About 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3405529) has the molecular formula C14H13ClN2O6 and a molecular weight of 340.72 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3405529
• Molecular Formula: C14H13ClN2O6
• Molecular Weight: 340.72 g/mol
• Exact Mass: 340.05
• IUPAC Name: 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1NC(=O)C2C1C(c1cc(Cl)ccc1O)NC2(CO)C(=O)O
• InChI: InChI=1S/C14H13ClN2O6/c15-5-1-2-7(19)6(3-5)10-8-9(12(21)16-11(8)20)14(4-18,17-10)13(22)23/h1-3,8-10,17-19H,4H2,(H,22,23)(H,16,20,21)
• InChIKey: YMGFPRJTLMKNPA-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.72
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3405529) is 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1NC(=O)C2C1C(c1cc(Cl)ccc1O)NC2(CO)C(=O)O.

What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is YMGFPRJTLMKNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O6/c15-5-1-2-7(19)6(3-5)10-8-9(12(21)16-11(8)20)14(4-18,17-10)13(22)23/h1-3,8-10,17-19H,4H2,(H,22,23)(H,16,20,21).

What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 340.72 g/mol, XLogP of -0.61, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-hydroxyphenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3405529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).