ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

C15H17NO2 — CID 702059

IUPACethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C15H17NO2/c1-4-18-15(17)13-7-9-14(10-8-13)16-11(2)5-6-12(16)3/h5-10H,4H2,1-3H3
InChIKeyFIQJDBIRRVQTJN-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.27
Rot. Bonds3

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

ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 702059) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID702059
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C15H17NO2/c1-4-18-15(17)13-7-9-14(10-8-13)16-11(2)5-6-12(16)3/h5-10H,4H2,1-3H3
InChIKeyFIQJDBIRRVQTJN-UHFFFAOYSA-N
XLogP3.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 702059) is ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is CCOC(=O)c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is FIQJDBIRRVQTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-18-15(17)13-7-9-14(10-8-13)16-11(2)5-6-12(16)3/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 243.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 702059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).