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

C9H10NO4- — CID 2202856

IUPAC3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCC1=C(C)C(=O)N(CCC(=O)[O-])C1=O
InChIInChI=1S/C9H11NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)/p-1
InChIKeyFBYUKWLOYLEBCO-UHFFFAOYSA-M
MW196.18 g/mol
LogP-1.17
Rot. Bonds3

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

3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 2202856) has the molecular formula C9H10NO4- and a molecular weight of 196.18 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
PubChem CID2202856
Molecular FormulaC9H10NO4-
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCC1=C(C)C(=O)N(CCC(=O)[O-])C1=O
InChIInChI=1S/C9H11NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)/p-1
InChIKeyFBYUKWLOYLEBCO-UHFFFAOYSA-M
XLogP-1.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-1.17
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

3-(3,4-dimethyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
CID 2202857
1-butyl-3,4-dimethyl-1H-pyrrole-2,5-dione
CID 23335118
3,4-Dimethyl-1-(2-methylpropyl)pyrrole-2,5-dione
CID 76319691
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoate
CID 167333147
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2-fluoropropanoic acid
CID 167333148
2-Fluoro-3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
CID 167333244
1-Ethyl-3,4-dimethylpyrrole-2,5-dione
CID 12478480
3,4-Dimethyl-1-propylpyrrole-2,5-dione
CID 19898442
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956
(2-Methylpropan-2-yl)oxy 3-(3-methyl-2,5-dioxopyrrol-1-yl)propaneperoxoate
CID 54327702
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 57124790
(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)methyl propanoate
CID 59935462

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate (CID 2202856) is 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate is CC1=C(C)C(=O)N(CCC(=O)[O-])C1=O.
What is the InChIKey of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is FBYUKWLOYLEBCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4/c1-5-6(2)9(14)10(8(5)13)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate?
3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 196.18 g/mol, XLogP of -1.17, 3 rotatable bonds, 0 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)propanoate is sourced from PubChem (CID 2202856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).