ethyl 2-pyrrol-1-ylbenzoate

C13H13NO2 — CID 12673310

IUPACethyl 2-pyrrol-1-ylbenzoate
SMILESCCOC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)11-7-3-4-8-12(11)14-9-5-6-10-14/h3-10H,2H2,1H3
InChIKeyPJRVHTKUFNCDJR-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.65
Rot. Bonds3

About ethyl 2-pyrrol-1-ylbenzoate

ethyl 2-pyrrol-1-ylbenzoate (PubChem CID 12673310) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-pyrrol-1-ylbenzoate
PubChem CID12673310
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 2-pyrrol-1-ylbenzoate
SMILESCCOC(=O)c1ccccc1-n1cccc1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)11-7-3-4-8-12(11)14-9-5-6-10-14/h3-10H,2H2,1H3
InChIKeyPJRVHTKUFNCDJR-UHFFFAOYSA-N
XLogP2.65
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 174879507
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diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one
CID 144620705
ethyl 2-(2-formylimidazol-1-yl)benzoate
CID 83383313
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
ethyl 2-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoate
CID 23853303

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyrrol-1-ylbenzoate?
The IUPAC name of ethyl 2-pyrrol-1-ylbenzoate (CID 12673310) is ethyl 2-pyrrol-1-ylbenzoate.
What is the SMILES notation for ethyl 2-pyrrol-1-ylbenzoate?
The canonical SMILES for ethyl 2-pyrrol-1-ylbenzoate is CCOC(=O)c1ccccc1-n1cccc1.
What is the InChIKey of ethyl 2-pyrrol-1-ylbenzoate?
The InChIKey is PJRVHTKUFNCDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-13(15)11-7-3-4-8-12(11)14-9-5-6-10-14/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-pyrrol-1-ylbenzoate?
ethyl 2-pyrrol-1-ylbenzoate has a molecular weight of 215.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyrrol-1-ylbenzoate is sourced from PubChem (CID 12673310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).