(2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate

C₈H₉BrN₂O₅ — CID 54488983

About (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate (PubChem CID 54488983) has the molecular formula C₈H₉BrN₂O₅ and a molecular weight of 293.07 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate
• PubChem CID: 54488983
• Molecular Formula: C₈H₉BrN₂O₅
• Molecular Weight: 293.07 g/mol
• Exact Mass: 291.97
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate
• SMILES: O=C(CBr)NCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C8H9BrN2O5/c9-3-5(12)10-4-8(15)16-11-6(13)1-2-7(11)14/h1-2,13-14H,3-4H2,(H,10,12)
• InChIKey: XUKBLXLCUJYFNV-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 100.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.07
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate (CID 54488983) is (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate is O=C(CBr)NCC(=O)On1c(O)ccc1O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate?

The InChIKey is XUKBLXLCUJYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O5/c9-3-5(12)10-4-8(15)16-11-6(13)1-2-7(11)14/h1-2,13-14H,3-4H2,(H,10,12).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate?

(2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate has a molecular weight of 293.07 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate is sourced from PubChem (CID 54488983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54488983 — identifiers, structure, computed properties (public domain)

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