2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid

C13H12BrNO3 — CID 174656161

IUPAC2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid
SMILESCCc1noc(-c2ccc(Br)cc2)c1CC(=O)O
InChIInChI=1S/C13H12BrNO3/c1-2-11-10(7-12(16)17)13(18-15-11)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyNMMJEASXSFLUFG-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.29
Rot. Bonds4

About 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid

2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid (PubChem CID 174656161) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid
PubChem CID174656161
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid
SMILESCCc1noc(-c2ccc(Br)cc2)c1CC(=O)O
InChIInChI=1S/C13H12BrNO3/c1-2-11-10(7-12(16)17)13(18-15-11)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyNMMJEASXSFLUFG-UHFFFAOYSA-N
XLogP3.29
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid (CID 174656161) is 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid is CCc1noc(-c2ccc(Br)cc2)c1CC(=O)O.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid?
The InChIKey is NMMJEASXSFLUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-11-10(7-12(16)17)13(18-15-11)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid?
2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid has a molecular weight of 310.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-ethyl-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 174656161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).