1-(2,5-dihydroxypyrrol-1-yl)butan-1-one

C8H11NO3 — CID 57189470

IUPAC1-(2,5-dihydroxypyrrol-1-yl)butan-1-one
SMILESCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C8H11NO3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h4-5,11-12H,2-3H2,1H3
InChIKeyWVYOPSPKDRBKCH-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.34
Rot. Bonds2

About 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one

1-(2,5-dihydroxypyrrol-1-yl)butan-1-one (PubChem CID 57189470) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)butan-1-one
PubChem CID57189470
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)butan-1-one
SMILESCCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C8H11NO3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h4-5,11-12H,2-3H2,1H3
InChIKeyWVYOPSPKDRBKCH-UHFFFAOYSA-N
XLogP1.34
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
N-acetyl-2-hydroxypyrrole
CID 53746513
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one (CID 57189470) is 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one is CCCC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one?
The InChIKey is WVYOPSPKDRBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-3-6(10)9-7(11)4-5-8(9)12/h4-5,11-12H,2-3H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)butan-1-one has a molecular weight of 169.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)butan-1-one is sourced from PubChem (CID 57189470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).