methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate

C8H9NO4 — CID 43346040

IUPACmethyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H9NO4/c1-5-3-6(10)9(8(5)12)4-7(11)13-2/h3H,4H2,1-2H3
InChIKeyQECKCVULJHMXMP-UHFFFAOYSA-N
MW183.16 g/mol
LogP-0.53
Rot. Bonds2

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

methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate (PubChem CID 43346040) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate
PubChem CID43346040
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Namemethyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C8H9NO4/c1-5-3-6(10)9(8(5)12)4-7(11)13-2/h3H,4H2,1-2H3
InChIKeyQECKCVULJHMXMP-UHFFFAOYSA-N
XLogP-0.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl maleimidoacetate
CID 6539156
2-(3-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)acetic acid
CID 22403517
N-Tiglylglycine methyl ester
CID 5367753
2-(2,5-Dihydro-3,4-dimethyl-2,5-dioxo-1H-pyrrol-1-yl)ethyl methacrylate
CID 3017452
1-(2-methoxyethyl)-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 43346041
3-[(E)-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one
CID 14972440
3-(2-Methylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 66799716
3-methylcrotonyl glycine, PFP-TFE
CID 91748429
tiglyl glycine, PFP-TFE
CID 91748435
methyl 1-(2-ethoxy-2-oxoethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 11053368
methyl 2-(5-oxo-2H-pyrrol-1-yl)propanoate
CID 101892363
Methyl 2-(2-methylbut-2-enoylamino)acetate
CID 557917

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate?
The IUPAC name of methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate (CID 43346040) is methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate?
The canonical SMILES for methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate is COC(=O)CN1C(=O)C=C(C)C1=O.
What is the InChIKey of methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate?
The InChIKey is QECKCVULJHMXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5-3-6(10)9(8(5)12)4-7(11)13-2/h3H,4H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate?
methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate has a molecular weight of 183.16 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-2,5-dioxopyrrol-1-yl)acetate is sourced from PubChem (CID 43346040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).