(1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate

C9H11NO4 — CID 101012166

IUPAC(1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate
SMILESCCC(=O)OC1C=CC(=O)N1C(C)=O
InChIInChI=1S/C9H11NO4/c1-3-9(13)14-8-5-4-7(12)10(8)6(2)11/h4-5,8H,3H2,1-2H3
InChIKeyHIHNSFDOPSABJE-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.21
Rot. Bonds2

About (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate

(1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate (PubChem CID 101012166) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate.

Molecular Properties

Compound Name(1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate
PubChem CID101012166
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate
SMILESCCC(=O)OC1C=CC(=O)N1C(C)=O
InChIInChI=1S/C9H11NO4/c1-3-9(13)14-8-5-4-7(12)10(8)6(2)11/h4-5,8H,3H2,1-2H3
InChIKeyHIHNSFDOPSABJE-UHFFFAOYSA-N
XLogP0.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate?
The IUPAC name of (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate (CID 101012166) is (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate.
What is the SMILES notation for (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate?
The canonical SMILES for (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate is CCC(=O)OC1C=CC(=O)N1C(C)=O.
What is the InChIKey of (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate?
The InChIKey is HIHNSFDOPSABJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-3-9(13)14-8-5-4-7(12)10(8)6(2)11/h4-5,8H,3H2,1-2H3.
What are the key properties of (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate?
(1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate has a molecular weight of 197.19 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-5-oxo-2H-pyrrol-2-yl) propanoate is sourced from PubChem (CID 101012166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).