ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate

C12H17NO3 — CID 14713761

IUPACethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate
SMILESCCOC(=O)Cc1cc(C)c(C(C)=O)n1C
InChIInChI=1S/C12H17NO3/c1-5-16-11(15)7-10-6-8(2)12(9(3)14)13(10)4/h6H,5,7H2,1-4H3
InChIKeyNIXNQRGDAHJCAH-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.64
Rot. Bonds4

About ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate

ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate (PubChem CID 14713761) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate
PubChem CID14713761
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nameethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate
SMILESCCOC(=O)Cc1cc(C)c(C(C)=O)n1C
InChIInChI=1S/C12H17NO3/c1-5-16-11(15)7-10-6-8(2)12(9(3)14)13(10)4/h6H,5,7H2,1-4H3
InChIKeyNIXNQRGDAHJCAH-UHFFFAOYSA-N
XLogP1.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate?
The IUPAC name of ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate (CID 14713761) is ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate is CCOC(=O)Cc1cc(C)c(C(C)=O)n1C.
What is the InChIKey of ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate?
The InChIKey is NIXNQRGDAHJCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-5-16-11(15)7-10-6-8(2)12(9(3)14)13(10)4/h6H,5,7H2,1-4H3.
What are the key properties of ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate?
ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate has a molecular weight of 223.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate is sourced from PubChem (CID 14713761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).