2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid

C9H11NO4 — CID 57071493

IUPAC2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C9H11NO4/c1-5-4-6(11)10(7(5)12)9(2,3)8(13)14/h4H,1-3H3,(H,13,14)
InChIKeyCMCPNHUXVVQJPR-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.16
Rot. Bonds2

About 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid

2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (PubChem CID 57071493) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
PubChem CID57071493
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
SMILESCC1=CC(=O)N(C(C)(C)C(=O)O)C1=O
InChIInChI=1S/C9H11NO4/c1-5-4-6(11)10(7(5)12)9(2,3)8(13)14/h4H,1-3H3,(H,13,14)
InChIKeyCMCPNHUXVVQJPR-UHFFFAOYSA-N
XLogP0.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.16
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-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid (CID 57071493) is 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is CC1=CC(=O)N(C(C)(C)C(=O)O)C1=O.
What is the InChIKey of 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
The InChIKey is CMCPNHUXVVQJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5-4-6(11)10(7(5)12)9(2,3)8(13)14/h4H,1-3H3,(H,13,14).
What are the key properties of 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid?
2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid is sourced from PubChem (CID 57071493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).