3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid

C9H15NO4 — CID 153380615

IUPAC3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid
SMILESCCC1=CC(=O)N(C)C1OC.O=CO
InChIInChI=1S/C8H13NO2.CH2O2/c1-4-6-5-7(10)9(2)8(6)11-3;2-1-3/h5,8H,4H2,1-3H3;1H,(H,2,3)
InChIKeyPWRMSSBZXBFPST-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.47
Rot. Bonds2

About 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid

3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid (PubChem CID 153380615) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid.

Molecular Properties

Compound Name3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid
PubChem CID153380615
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid
SMILESCCC1=CC(=O)N(C)C1OC.O=CO
InChIInChI=1S/C8H13NO2.CH2O2/c1-4-6-5-7(10)9(2)8(6)11-3;2-1-3/h5,8H,4H2,1-3H3;1H,(H,2,3)
InChIKeyPWRMSSBZXBFPST-UHFFFAOYSA-N
XLogP0.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid?
The IUPAC name of 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid (CID 153380615) is 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid.
What is the SMILES notation for 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid?
The canonical SMILES for 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid is CCC1=CC(=O)N(C)C1OC.O=CO.
What is the InChIKey of 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid?
The InChIKey is PWRMSSBZXBFPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.CH2O2/c1-4-6-5-7(10)9(2)8(6)11-3;2-1-3/h5,8H,4H2,1-3H3;1H,(H,2,3).
What are the key properties of 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid?
3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid has a molecular weight of 201.22 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-1-methyl-2H-pyrrol-5-one;formic acid is sourced from PubChem (CID 153380615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).