ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

C11H15NO3 — CID 22769

IUPACethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=O)c1C
InChIInChI=1S/C11H15NO3/c1-5-15-11(14)9-6(2)10(8(4)13)12-7(9)3/h12H,5H2,1-4H3
InChIKeyZCNAULQFSXEJTD-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.01
Rot. Bonds3

About ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 22769) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID22769
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)=O)c1C
InChIInChI=1S/C11H15NO3/c1-5-15-11(14)9-6(2)10(8(4)13)12-7(9)3/h12H,5H2,1-4H3
InChIKeyZCNAULQFSXEJTD-UHFFFAOYSA-N
XLogP2.01
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 22769) is ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZCNAULQFSXEJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-5-15-11(14)9-6(2)10(8(4)13)12-7(9)3/h12H,5H2,1-4H3.
What are the key properties of ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 22769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).