1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one

C8H11NO4 — CID 54431337

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C8H11NO4/c1-13-5-4-8(12)9-6(10)2-3-7(9)11/h2-3,10-11H,4-5H2,1H3
InChIKeyWHRMUAZDMCZIBZ-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.58
Rot. Bonds3

About 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one

1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one (PubChem CID 54431337) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one
PubChem CID54431337
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one
SMILESCOCCC(=O)n1c(O)ccc1O
InChIInChI=1S/C8H11NO4/c1-13-5-4-8(12)9-6(10)2-3-7(9)11/h2-3,10-11H,4-5H2,1H3
InChIKeyWHRMUAZDMCZIBZ-UHFFFAOYSA-N
XLogP0.58
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
2,5-Dihydroxypyrrole-1-carbaldehyde
CID 54249812
O-(2,5-dihydroxypyrrol-1-yl) 3-oxobutanethioate
CID 54365799
1-(2,5-Dihydroxypyrrol-1-yl)ethanone
CID 54531133
4-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl butanedioate
CID 57291270
(2,5-Dihydroxypyrrol-1-yl) 3-methoxypropanoate
CID 91025215
1-(2,5-Dihydroxypyrrol-1-yl)-2,2,2-trifluoroethanone
CID 54277587
Tert-butyl 2,5-dihydroxypyrrole-1-carboxylate
CID 53637766
4-(2,5-Dihydroxypyrrol-1-yl)butan-2-one
CID 53647783
1-(1-Methoxyethyl)pyrrole-2,5-diol
CID 53687252
1-(2-Hydroxy-5-propan-2-yloxypyrrol-1-yl)ethanone
CID 53700885
1-(2,5-Dihydroxypyrrol-1-yl)-2-ethoxyethanone
CID 53803867

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one (CID 54431337) is 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one is COCCC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one?
The InChIKey is WHRMUAZDMCZIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-5-4-8(12)9-6(10)2-3-7(9)11/h2-3,10-11H,4-5H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one has a molecular weight of 185.18 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-3-methoxypropan-1-one is sourced from PubChem (CID 54431337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).