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

C9H11NO5 — CID 66166502

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid
SMILESCC1=C(C)C(=O)N(CC(O)C(=O)O)C1=O
InChIInChI=1S/C9H11NO5/c1-4-5(2)8(13)10(7(4)12)3-6(11)9(14)15/h6,11H,3H2,1-2H3,(H,14,15)
InChIKeyKLRJBGZEHNEQEJ-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.86
Rot. Bonds3

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

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid (PubChem CID 66166502) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid
PubChem CID66166502
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid
SMILESCC1=C(C)C(=O)N(CC(O)C(=O)O)C1=O
InChIInChI=1S/C9H11NO5/c1-4-5(2)8(13)10(7(4)12)3-6(11)9(14)15/h6,11H,3H2,1-2H3,(H,14,15)
InChIKeyKLRJBGZEHNEQEJ-UHFFFAOYSA-N
XLogP-0.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid (CID 66166502) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid is CC1=C(C)C(=O)N(CC(O)C(=O)O)C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid?
The InChIKey is KLRJBGZEHNEQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5/c1-4-5(2)8(13)10(7(4)12)3-6(11)9(14)15/h6,11H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-2-hydroxypropanoic acid is sourced from PubChem (CID 66166502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).