2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane

C8H11NO4 — CID 142449834

IUPAC2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane
SMILESCC.O=C(O)CN1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO4.C2H6/c8-4-1-2-5(9)7(4)3-6(10)11;1-2/h1-2H,3H2,(H,10,11);1-2H3
InChIKeyNKADAYJMSFBBCE-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.02
Rot. Bonds2

About 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane

2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane (PubChem CID 142449834) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane
PubChem CID142449834
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane
SMILESCC.O=C(O)CN1C(=O)C=CC1=O
InChIInChI=1S/C6H5NO4.C2H6/c8-4-1-2-5(9)7(4)3-6(10)11;1-2/h1-2H,3H2,(H,10,11);1-2H3
InChIKeyNKADAYJMSFBBCE-UHFFFAOYSA-N
XLogP0.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
CID 319935
Ethyl maleimidoacetate
CID 6539156
2-(N-ethylprop-2-enamido)acetic acid
CID 22364021
2-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
CID 22403517
2-(2,5-Dioxopyrrol-1-yl)propanoic acid
CID 319936
N-fumaryl-l-alanine
CID 1088478
N-fumaryl-d-ala
CID 1088479
2-(N-methylprop-2-enamido)acetic acid
CID 19028675
Maleimidobutyric acid
CID 22630718
Methyl croton ylglycin
CID 24704117
N-Sorboylsarkosin
CID 24708453
Carboxymethyl-3-pyrrolin-2-one
CID 168011320

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane (CID 142449834) is 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane is CC.O=C(O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane?
The InChIKey is NKADAYJMSFBBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4.C2H6/c8-4-1-2-5(9)7(4)3-6(10)11;1-2/h1-2H,3H2,(H,10,11);1-2H3.
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane?
2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane has a molecular weight of 185.18 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)acetic acid;ethane is sourced from PubChem (CID 142449834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).