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

C8H9BrN2O5 — CID 54488983

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate
SMILESO=C(CBr)NCC(=O)On1c(O)ccc1O
InChIInChI=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)
InChIKeyXUKBLXLCUJYFNV-UHFFFAOYSA-N
MW293.07 g/mol
LogP-0.63
Rot. Bonds4

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 CID54488983
Molecular FormulaC8H9BrN2O5
Molecular Weight293.07 g/mol
Exact Mass291.97
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[(2-bromoacetyl)amino]acetate
SMILESO=C(CBr)NCC(=O)On1c(O)ccc1O
InChIInChI=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)
InChIKeyXUKBLXLCUJYFNV-UHFFFAOYSA-N
XLogP-0.63
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.07
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-2-formamido-4-methylsulfanylbutanoate
CID 90694423
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
(2,5-Dihydroxypyrrol-1-yl) 2-(2-sulfanylpropanoylamino)acetate
CID 90935387
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-bromoacetyl)amino]propanoate
CID 53685413
(2,5-dihydroxypyrrol-1-yl) (2S)-4-oxoazetidine-2-carboxylate
CID 53687125
(2,5-dihydroxypyrrol-1-yl) (2S)-2-acetamido-4-methylpentanoate
CID 53696439
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
(2,5-Dihydroxypyrrol-1-yl) 2-aminoacetate
CID 53728945
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-bromoacetyl)amino]hexanoate
CID 53781008

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).