ethyl 4-(oxiran-2-yl)benzoate

C11H12O3 — CID 22123819

IUPACethyl 4-(oxiran-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C2CO2)cc1
InChIInChI=1S/C11H12O3/c1-2-13-11(12)9-5-3-8(4-6-9)10-7-14-10/h3-6,10H,2,7H2,1H3
InChIKeyNFTQEQRAKJRPEW-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.93
Rot. Bonds3

About ethyl 4-(oxiran-2-yl)benzoate

ethyl 4-(oxiran-2-yl)benzoate (PubChem CID 22123819) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is ethyl 4-(oxiran-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(oxiran-2-yl)benzoate
PubChem CID22123819
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameethyl 4-(oxiran-2-yl)benzoate
SMILESCCOC(=O)c1ccc(C2CO2)cc1
InChIInChI=1S/C11H12O3/c1-2-13-11(12)9-5-3-8(4-6-9)10-7-14-10/h3-6,10H,2,7H2,1H3
InChIKeyNFTQEQRAKJRPEW-UHFFFAOYSA-N
XLogP1.93
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-aminobenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxiran-2-yl)benzoate?
The IUPAC name of ethyl 4-(oxiran-2-yl)benzoate (CID 22123819) is ethyl 4-(oxiran-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(oxiran-2-yl)benzoate?
The canonical SMILES for ethyl 4-(oxiran-2-yl)benzoate is CCOC(=O)c1ccc(C2CO2)cc1.
What is the InChIKey of ethyl 4-(oxiran-2-yl)benzoate?
The InChIKey is NFTQEQRAKJRPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-13-11(12)9-5-3-8(4-6-9)10-7-14-10/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 4-(oxiran-2-yl)benzoate?
ethyl 4-(oxiran-2-yl)benzoate has a molecular weight of 192.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxiran-2-yl)benzoate is sourced from PubChem (CID 22123819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).