1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione

C6H6NO3+ — CID 58693524

IUPAC1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione
SMILESO=C1[C+]=CC(=O)N1CCO
InChIInChI=1S/C6H6NO3/c8-4-3-7-5(9)1-2-6(7)10/h1,8H,3-4H2/q+1
InChIKeyKYTVIGZZCSXZSW-UHFFFAOYSA-N
MW140.12 g/mol
LogP-1.29
Rot. Bonds2

About 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione

1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione (PubChem CID 58693524) has the molecular formula C6H6NO3+ and a molecular weight of 140.12 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione
PubChem CID58693524
Molecular FormulaC6H6NO3+
Molecular Weight140.12 g/mol
Exact Mass140.03
IUPAC Name1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione
SMILESO=C1[C+]=CC(=O)N1CCO
InChIInChI=1S/C6H6NO3/c8-4-3-7-5(9)1-2-6(7)10/h1,8H,3-4H2/q+1
InChIKeyKYTVIGZZCSXZSW-UHFFFAOYSA-N
XLogP-1.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.12
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 227678
N-(2-Hydroxyethyl)maleimide
CID 458487
N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 10129965
1-(3-hydroxypropyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 22177285
2-Propenamide, N,N-bis(2-hydroxyethyl)-
CID 11116327
1-(2-hydroxypropyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 12858661
N-2-hydroxyethyl-N-methylcrotonamide
CID 60747686
acryl N-hydroxyethyl acrylamide
CID 87520585
1-(2-Hydroxyethyl)-3-methyl-1H-pyrrole-2,5-dione
CID 17962376
3-Bromo-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 17986805
N-(2-hydroxyethyl)-N-(hydroxymethyl)prop-2-enamide
CID 18792569
N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 21584926

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione (CID 58693524) is 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione is O=C1[C+]=CC(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione?
The InChIKey is KYTVIGZZCSXZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO3/c8-4-3-7-5(9)1-2-6(7)10/h1,8H,3-4H2/q+1.
What are the key properties of 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione?
1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione has a molecular weight of 140.12 g/mol, XLogP of -1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3H-pyrrol-3-ylium-2,5-dione is sourced from PubChem (CID 58693524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).