(2,5-dihydroxypyrrol-1-yl) 2-bromoacetate

C6H6BrNO4 — CID 54138195

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-bromoacetate
SMILESO=C(CBr)On1c(O)ccc1O
InChIInChI=1S/C6H6BrNO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-2,9-10H,3H2
InChIKeyNZFCQYPFFVYCLF-UHFFFAOYSA-N
MW236.02 g/mol
LogP0.25
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate

(2,5-dihydroxypyrrol-1-yl) 2-bromoacetate (PubChem CID 54138195) has the molecular formula C6H6BrNO4 and a molecular weight of 236.02 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-bromoacetate
PubChem CID54138195
Molecular FormulaC6H6BrNO4
Molecular Weight236.02 g/mol
Exact Mass234.95
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-bromoacetate
SMILESO=C(CBr)On1c(O)ccc1O
InChIInChI=1S/C6H6BrNO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-2,9-10H,3H2
InChIKeyNZFCQYPFFVYCLF-UHFFFAOYSA-N
XLogP0.25
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.02
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1-Iodopyrrole-2,5-diol
CID 53748320
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
1-Chloropyrrole-2,5-diol
CID 53783263
Bis(2,5-dihydroxypyrrol-1-yl) carbonate
CID 53830932
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
(2,5-Dihydroxypyrrol-1-yl) 2-acetylsulfanylacetate
CID 54099864

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate (CID 54138195) is (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate is O=C(CBr)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate?
The InChIKey is NZFCQYPFFVYCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-2,9-10H,3H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate?
(2,5-dihydroxypyrrol-1-yl) 2-bromoacetate has a molecular weight of 236.02 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-bromoacetate is sourced from PubChem (CID 54138195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).