ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C12H12BrNO3 — CID 166447280

IUPACethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C12H12BrNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-6,11H,2,7H2,1H3
InChIKeyFRYVDSUIKDUQCV-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.51
Rot. Bonds3

About ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 166447280) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID166447280
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(Br)cc2)=NO1
InChIInChI=1S/C12H12BrNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-6,11H,2,7H2,1H3
InChIKeyFRYVDSUIKDUQCV-UHFFFAOYSA-N
XLogP2.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 166447280) is ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CCOC(=O)C1CC(c2ccc(Br)cc2)=NO1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is FRYVDSUIKDUQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-16-12(15)11-7-10(14-17-11)8-3-5-9(13)6-4-8/h3-6,11H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 298.14 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166447280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).