[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate

C13H11NO3 — CID 2453689

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C13H11NO3/c15-12(11-7-4-8-14-11)9-17-13(16)10-5-2-1-3-6-10/h1-8,14H,9H2
InChIKeyVVDDSBJBGDSEJF-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.05
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate (PubChem CID 2453689) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
PubChem CID2453689
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C13H11NO3/c15-12(11-7-4-8-14-11)9-17-13(16)10-5-2-1-3-6-10/h1-8,14H,9H2
InChIKeyVVDDSBJBGDSEJF-UHFFFAOYSA-N
XLogP2.05
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-methyl-4-phenyl-1h-pyrrole-3-carboxylate
CID 230431
Methyl 4-[[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]amino]benzoate
CID 3248930
2-Methyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester
CID 910657
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
methyl 4-propionyl-1H-pyrrole-2-carboxylate
CID 40148016
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
ethyl 4-benzyl-2-methyl-1H-pyrrole-3-carboxylate
CID 2526776
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2549861
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-chlorophenyl)acetate
CID 4010877
methyl 4-(3-methylbutanoyl)-1H-pyrrole-2-carboxylate
CID 4207476
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2-methylphenoxy)acetate
CID 4796279
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methoxybenzoate
CID 5200704

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate (CID 2453689) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate is O=C(OCC(=O)c1ccc[nH]1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate?
The InChIKey is VVDDSBJBGDSEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-12(11-7-4-8-14-11)9-17-13(16)10-5-2-1-3-6-10/h1-8,14H,9H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate has a molecular weight of 229.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate is sourced from PubChem (CID 2453689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).