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

C9H12BrNO4 — CID 91257177

IUPAC(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
SMILESO=C(CCCCBr)On1c(O)ccc1O
InChIInChI=1S/C9H12BrNO4/c10-6-2-1-3-9(14)15-11-7(12)4-5-8(11)13/h4-5,12-13H,1-3,6H2
InChIKeyVWMMETMHTUTNPZ-UHFFFAOYSA-N
MW278.10 g/mol
LogP1.42
Rot. Bonds5

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

(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate (PubChem CID 91257177) has the molecular formula C9H12BrNO4 and a molecular weight of 278.10 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
PubChem CID91257177
Molecular FormulaC9H12BrNO4
Molecular Weight278.10 g/mol
Exact Mass276.99
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate
SMILESO=C(CCCCBr)On1c(O)ccc1O
InChIInChI=1S/C9H12BrNO4/c10-6-2-1-3-9(14)15-11-7(12)4-5-8(11)13/h4-5,12-13H,1-3,6H2
InChIKeyVWMMETMHTUTNPZ-UHFFFAOYSA-N
XLogP1.42
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.10
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate (CID 91257177) is (2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate is O=C(CCCCBr)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate?
The InChIKey is VWMMETMHTUTNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4/c10-6-2-1-3-9(14)15-11-7(12)4-5-8(11)13/h4-5,12-13H,1-3,6H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate?
(2,5-dihydroxypyrrol-1-yl) 5-bromopentanoate has a molecular weight of 278.10 g/mol, XLogP of 1.42, 5 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) 5-bromopentanoate is sourced from PubChem (CID 91257177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).