ethyl 4-(1-methylpyrrol-2-yl)benzoate

C14H15NO2 — CID 59412133

IUPACethyl 4-(1-methylpyrrol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cccn2C)cc1
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)12-8-6-11(7-9-12)13-5-4-10-15(13)2/h4-10H,3H2,1-2H3
InChIKeyHLSSQHSZXRSQNP-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.87
Rot. Bonds3

About ethyl 4-(1-methylpyrrol-2-yl)benzoate

ethyl 4-(1-methylpyrrol-2-yl)benzoate (PubChem CID 59412133) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 4-(1-methylpyrrol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1-methylpyrrol-2-yl)benzoate
PubChem CID59412133
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl 4-(1-methylpyrrol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2cccn2C)cc1
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)12-8-6-11(7-9-12)13-5-4-10-15(13)2/h4-10H,3H2,1-2H3
InChIKeyHLSSQHSZXRSQNP-UHFFFAOYSA-N
XLogP2.87
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methylpyrrol-2-yl)benzoate?
The IUPAC name of ethyl 4-(1-methylpyrrol-2-yl)benzoate (CID 59412133) is ethyl 4-(1-methylpyrrol-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(1-methylpyrrol-2-yl)benzoate?
The canonical SMILES for ethyl 4-(1-methylpyrrol-2-yl)benzoate is CCOC(=O)c1ccc(-c2cccn2C)cc1.
What is the InChIKey of ethyl 4-(1-methylpyrrol-2-yl)benzoate?
The InChIKey is HLSSQHSZXRSQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-17-14(16)12-8-6-11(7-9-12)13-5-4-10-15(13)2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-(1-methylpyrrol-2-yl)benzoate?
ethyl 4-(1-methylpyrrol-2-yl)benzoate has a molecular weight of 229.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methylpyrrol-2-yl)benzoate is sourced from PubChem (CID 59412133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).