methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate

C13H15NO2 — CID 10398443

IUPACmethyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1N1CC=CC1
InChIInChI=1S/C13H15NO2/c1-16-13(15)10-11-6-2-3-7-12(11)14-8-4-5-9-14/h2-7H,8-10H2,1H3
InChIKeyRGXPZPZTQXDVPZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.78
Rot. Bonds3

About methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate

methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate (PubChem CID 10398443) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate
PubChem CID10398443
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1N1CC=CC1
InChIInChI=1S/C13H15NO2/c1-16-13(15)10-11-6-2-3-7-12(11)14-8-4-5-9-14/h2-7H,8-10H2,1H3
InChIKeyRGXPZPZTQXDVPZ-UHFFFAOYSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate (CID 10398443) is methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate is COC(=O)Cc1ccccc1N1CC=CC1.
What is the InChIKey of methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate?
The InChIKey is RGXPZPZTQXDVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-16-13(15)10-11-6-2-3-7-12(11)14-8-4-5-9-14/h2-7H,8-10H2,1H3.
What are the key properties of methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate?
methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate has a molecular weight of 217.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dihydropyrrol-1-yl)phenyl]acetate is sourced from PubChem (CID 10398443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).