methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate

C11H15NO3 — CID 2742170

IUPACmethyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C(C)=O)c(C)n(C)c1C
InChIInChI=1S/C11H15NO3/c1-6-9(8(3)13)10(11(14)15-5)7(2)12(6)4/h1-5H3
InChIKeyDRCKQOUJJDVCGR-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.63
Rot. Bonds2

About methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate

methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 2742170) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID2742170
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Namemethyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C(C)=O)c(C)n(C)c1C
InChIInChI=1S/C11H15NO3/c1-6-9(8(3)13)10(11(14)15-5)7(2)12(6)4/h1-5H3
InChIKeyDRCKQOUJJDVCGR-UHFFFAOYSA-N
XLogP1.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 2742170) is methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate is COC(=O)c1c(C(C)=O)c(C)n(C)c1C.
What is the InChIKey of methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is DRCKQOUJJDVCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-6-9(8(3)13)10(11(14)15-5)7(2)12(6)4/h1-5H3.
What are the key properties of methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate?
methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 2742170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).