ethyl 3-(pyrrole-1-carbonyl)benzoate

C14H13NO3 — CID 57338499

IUPACethyl 3-(pyrrole-1-carbonyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)n2cccc2)c1
InChIInChI=1S/C14H13NO3/c1-2-18-14(17)12-7-5-6-11(10-12)13(16)15-8-3-4-9-15/h3-10H,2H2,1H3
InChIKeyCIHSDVPVFYLQOR-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.35
Rot. Bonds3

About ethyl 3-(pyrrole-1-carbonyl)benzoate

ethyl 3-(pyrrole-1-carbonyl)benzoate (PubChem CID 57338499) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 3-(pyrrole-1-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(pyrrole-1-carbonyl)benzoate
PubChem CID57338499
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Nameethyl 3-(pyrrole-1-carbonyl)benzoate
SMILESCCOC(=O)c1cccc(C(=O)n2cccc2)c1
InChIInChI=1S/C14H13NO3/c1-2-18-14(17)12-7-5-6-11(10-12)13(16)15-8-3-4-9-15/h3-10H,2H2,1H3
InChIKeyCIHSDVPVFYLQOR-UHFFFAOYSA-N
XLogP2.35
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(pyrrole-1-carbonyl)benzoate?
The IUPAC name of ethyl 3-(pyrrole-1-carbonyl)benzoate (CID 57338499) is ethyl 3-(pyrrole-1-carbonyl)benzoate.
What is the SMILES notation for ethyl 3-(pyrrole-1-carbonyl)benzoate?
The canonical SMILES for ethyl 3-(pyrrole-1-carbonyl)benzoate is CCOC(=O)c1cccc(C(=O)n2cccc2)c1.
What is the InChIKey of ethyl 3-(pyrrole-1-carbonyl)benzoate?
The InChIKey is CIHSDVPVFYLQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-18-14(17)12-7-5-6-11(10-12)13(16)15-8-3-4-9-15/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(pyrrole-1-carbonyl)benzoate?
ethyl 3-(pyrrole-1-carbonyl)benzoate has a molecular weight of 243.26 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(pyrrole-1-carbonyl)benzoate is sourced from PubChem (CID 57338499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).