dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

C21H18BrN3O7 — CID 1265716

About dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (PubChem CID 1265716) has the molecular formula C21H18BrN3O7 and a molecular weight of 504.29 g/mol. Its IUPAC name is dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 1265716
• Molecular Formula: C21H18BrN3O7
• Molecular Weight: 504.29 g/mol
• Exact Mass: 503.03
• IUPAC Name: dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](NNC(=O)c3ccccc3Br)C2=O)c1
• InChI: InChI=1S/C21H18BrN3O7/c1-31-20(29)11-7-12(21(30)32-2)9-13(8-11)25-17(26)10-16(19(25)28)23-24-18(27)14-5-3-4-6-15(14)22/h3-9,16,23H,10H2,1-2H3,(H,24,27)/t16-/m1/s1
• InChIKey: YHBURLVXPOKIJS-MRXNPFEDSA-N
• XLogP: 1.59
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.29
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate (CID 1265716) is dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C[C@@H](NNC(=O)c3ccccc3Br)C2=O)c1.

What is the InChIKey of dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is YHBURLVXPOKIJS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18BrN3O7/c1-31-20(29)11-7-12(21(30)32-2)9-13(8-11)25-17(26)10-16(19(25)28)23-24-18(27)14-5-3-4-6-15(14)22/h3-9,16,23H,10H2,1-2H3,(H,24,27)/t16-/m1/s1.

What are the key properties of dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate?

dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 504.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[(3R)-3-[2-(2-bromobenzoyl)hydrazinyl]-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1265716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).