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

C8H11NO4 — CID 90842444

IUPAC1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one
SMILESCCC(O)C(=O)n1c(O)ccc1O
InChIInChI=1S/C8H11NO4/c1-2-5(10)8(13)9-6(11)3-4-7(9)12/h3-5,10-12H,2H2,1H3
InChIKeyFRMWTEFVTBYAAX-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.31
Rot. Bonds2

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

1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one (PubChem CID 90842444) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one
PubChem CID90842444
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one
SMILESCCC(O)C(=O)n1c(O)ccc1O
InChIInChI=1S/C8H11NO4/c1-2-5(10)8(13)9-6(11)3-4-7(9)12/h3-5,10-12H,2H2,1H3
InChIKeyFRMWTEFVTBYAAX-UHFFFAOYSA-N
XLogP0.31
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
1-(2,5-Dihydroxypyrrol-1-yl)ethanone
CID 54531133
Tert-butyl 2,5-dihydroxypyrrole-1-carboxylate
CID 53637766
1-(2,5-Dihydroxypyrrol-1-yl)-2-ethoxyethanone
CID 53803867
(2,5-Dihydroxypyrrol-1-yl) 2-hydroxypropanoate
CID 53851847
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-2-methoxypropanoic acid
CID 53882026
4-(2,5-Dihydroxypyrrol-1-yl)-4-oxobutanamide
CID 53947553
Methyl 2,5-dihydroxypyrrole-1-carboxylate
CID 53960281
Butyl 2,5-dihydroxypyrrole-1-carboxylate
CID 54247356
1-(2,5-Dihydroxypyrrol-1-yl)prop-2-en-1-one
CID 54260308
1-(2,5-Dihydroxypyrrol-1-yl)-3-methoxypropan-1-one
CID 54431337
Ethyl 2,5-dihydroxypyrrole-1-carboxylate
CID 54560748

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one (CID 90842444) is 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one is CCC(O)C(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one?
The InChIKey is FRMWTEFVTBYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-2-5(10)8(13)9-6(11)3-4-7(9)12/h3-5,10-12H,2H2,1H3.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one?
1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one has a molecular weight of 185.18 g/mol, XLogP of 0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxypyrrol-1-yl)-2-hydroxybutan-1-one is sourced from PubChem (CID 90842444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).