2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid

C8H9NO4 — CID 19591315

IUPAC2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid
SMILESCC1=C(C)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C8H9NO4/c1-4-5(2)8(13)9(7(4)12)3-6(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyJMSPACIXAZEHBE-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.22
Rot. Bonds2

About 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid

2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid (PubChem CID 19591315) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid
PubChem CID19591315
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid
SMILESCC1=C(C)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C8H9NO4/c1-4-5(2)8(13)9(7(4)12)3-6(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyJMSPACIXAZEHBE-UHFFFAOYSA-N
XLogP-0.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid (CID 19591315) is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid is CC1=C(C)C(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid?
The InChIKey is JMSPACIXAZEHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-4-5(2)8(13)9(7(4)12)3-6(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid?
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid has a molecular weight of 183.16 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetic acid is sourced from PubChem (CID 19591315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).