dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate

C10H11NO6 — CID 11687355

IUPACdimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyRFNGLVKUSRNTRE-LURJTMIESA-N
MW241.20 g/mol
LogP-0.98
Rot. Bonds4

About dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate

dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate (PubChem CID 11687355) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
PubChem CID11687355
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Namedimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)N1C(=O)C=CC1=O
InChIInChI=1S/C10H11NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1
InChIKeyRFNGLVKUSRNTRE-LURJTMIESA-N
XLogP-0.98
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate?
The IUPAC name of dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate (CID 11687355) is dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate is COC(=O)C[C@@H](C(=O)OC)N1C(=O)C=CC1=O.
What is the InChIKey of dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate?
The InChIKey is RFNGLVKUSRNTRE-LURJTMIESA-N. The full InChI is InChI=1S/C10H11NO6/c1-16-9(14)5-6(10(15)17-2)11-7(12)3-4-8(11)13/h3-4,6H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate?
dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate has a molecular weight of 241.20 g/mol, XLogP of -0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate is sourced from PubChem (CID 11687355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).