1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one

C7H7NO3 — CID 54260308

IUPAC1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one
SMILESC=CC(=O)n1c(O)ccc1O
InChIInChI=1S/C7H7NO3/c1-2-5(9)8-6(10)3-4-7(8)11/h2-4,10-11H,1H2
InChIKeyRDAMHQSPSDTTKJ-UHFFFAOYSA-N
MW153.14 g/mol
LogP0.73
Rot. Bonds1

About 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one

1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one (PubChem CID 54260308) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one
PubChem CID54260308
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one
SMILESC=CC(=O)n1c(O)ccc1O
InChIInChI=1S/C7H7NO3/c1-2-5(9)8-6(10)3-4-7(8)11/h2-4,10-11H,1H2
InChIKeyRDAMHQSPSDTTKJ-UHFFFAOYSA-N
XLogP0.73
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
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
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one (CID 54260308) is 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one is C=CC(=O)n1c(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one?
The InChIKey is RDAMHQSPSDTTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c1-2-5(9)8-6(10)3-4-7(8)11/h2-4,10-11H,1H2.
What are the key properties of 1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one?
1-(2,5-dihydroxypyrrol-1-yl)prop-2-en-1-one has a molecular weight of 153.14 g/mol, XLogP of 0.73, 1 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)prop-2-en-1-one is sourced from PubChem (CID 54260308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).