3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide

C8H10N2O4 — CID 118358014

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCO
InChIInChI=1S/C8H10N2O4/c11-5-9-6(12)3-4-10-7(13)1-2-8(10)14/h1-2,11H,3-5H2,(H,9,12)
InChIKeyXJTVNLMRMQFGRF-UHFFFAOYSA-N
MW198.18 g/mol
LogP-1.63
Rot. Bonds4

About 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide

3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide (PubChem CID 118358014) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide
PubChem CID118358014
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide
SMILESO=C(CCN1C(=O)C=CC1=O)NCO
InChIInChI=1S/C8H10N2O4/c11-5-9-6(12)3-4-10-7(13)1-2-8(10)14/h1-2,11H,3-5H2,(H,9,12)
InChIKeyXJTVNLMRMQFGRF-UHFFFAOYSA-N
XLogP-1.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide (CID 118358014) is 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide is O=C(CCN1C(=O)C=CC1=O)NCO.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide?
The InChIKey is XJTVNLMRMQFGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c11-5-9-6(12)3-4-10-7(13)1-2-8(10)14/h1-2,11H,3-5H2,(H,9,12).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide has a molecular weight of 198.18 g/mol, XLogP of -1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-(hydroxymethyl)propanamide is sourced from PubChem (CID 118358014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).