3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C22H19ClN4O8 — CID 3463262

About 3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3463262) has the molecular formula C22H19ClN4O8 and a molecular weight of 502.87 g/mol. Its IUPAC name is 3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3463262
• Molecular Formula: C22H19ClN4O8
• Molecular Weight: 502.87 g/mol
• Exact Mass: 502.09
• IUPAC Name: 3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C(O)CC1(C(=O)O)NC(c2cc(Cl)ccc2[N+](=O)[O-])C2C(=O)N(CCc3ccccn3)C(=O)C21
• InChI: InChI=1S/C22H19ClN4O8/c23-11-4-5-14(27(34)35)13(9-11)18-16-17(22(25-18,21(32)33)10-15(28)29)20(31)26(19(16)30)8-6-12-3-1-2-7-24-12/h1-5,7,9,16-18,25H,6,8,10H2,(H,28,29)(H,32,33)
• InChIKey: PBIQHCZNYZFOFL-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 180.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.87
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3463262) is 3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)CC1(C(=O)O)NC(c2cc(Cl)ccc2[N+](=O)[O-])C2C(=O)N(CCc3ccccn3)C(=O)C21.

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

The InChIKey is PBIQHCZNYZFOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O8/c23-11-4-5-14(27(34)35)13(9-11)18-16-17(22(25-18,21(32)33)10-15(28)29)20(31)26(19(16)30)8-6-12-3-1-2-7-24-12/h1-5,7,9,16-18,25H,6,8,10H2,(H,28,29)(H,32,33).

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

3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 502.87 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(carboxymethyl)-1-(5-chloro-2-nitrophenyl)-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3463262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).