(1,4-dimethylpyrrol-2-yl) butanoate

C10H15NO2 — CID 174313920

IUPAC(1,4-dimethylpyrrol-2-yl) butanoate
SMILESCCCC(=O)Oc1cc(C)cn1C
InChIInChI=1S/C10H15NO2/c1-4-5-10(12)13-9-6-8(2)7-11(9)3/h6-7H,4-5H2,1-3H3
InChIKeyMZEVOQJLWSKWSF-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.04
Rot. Bonds3

About (1,4-dimethylpyrrol-2-yl) butanoate

(1,4-dimethylpyrrol-2-yl) butanoate (PubChem CID 174313920) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (1,4-dimethylpyrrol-2-yl) butanoate.

Molecular Properties

Compound Name(1,4-dimethylpyrrol-2-yl) butanoate
PubChem CID174313920
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(1,4-dimethylpyrrol-2-yl) butanoate
SMILESCCCC(=O)Oc1cc(C)cn1C
InChIInChI=1S/C10H15NO2/c1-4-5-10(12)13-9-6-8(2)7-11(9)3/h6-7H,4-5H2,1-3H3
InChIKeyMZEVOQJLWSKWSF-UHFFFAOYSA-N
XLogP2.04
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpyrrol-2-yl) butanoate?
The IUPAC name of (1,4-dimethylpyrrol-2-yl) butanoate (CID 174313920) is (1,4-dimethylpyrrol-2-yl) butanoate.
What is the SMILES notation for (1,4-dimethylpyrrol-2-yl) butanoate?
The canonical SMILES for (1,4-dimethylpyrrol-2-yl) butanoate is CCCC(=O)Oc1cc(C)cn1C.
What is the InChIKey of (1,4-dimethylpyrrol-2-yl) butanoate?
The InChIKey is MZEVOQJLWSKWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-5-10(12)13-9-6-8(2)7-11(9)3/h6-7H,4-5H2,1-3H3.
What are the key properties of (1,4-dimethylpyrrol-2-yl) butanoate?
(1,4-dimethylpyrrol-2-yl) butanoate has a molecular weight of 181.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpyrrol-2-yl) butanoate is sourced from PubChem (CID 174313920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).