5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid

C12H10BrNO3 — CID 82094491

IUPAC5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1ncoc1CCc1cccc(Br)c1
InChIInChI=1S/C12H10BrNO3/c13-9-3-1-2-8(6-9)4-5-10-11(12(15)16)14-7-17-10/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyCVJYYNXSBFOZPQ-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.92
Rot. Bonds4

About 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid

5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 82094491) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID82094491
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1ncoc1CCc1cccc(Br)c1
InChIInChI=1S/C12H10BrNO3/c13-9-3-1-2-8(6-9)4-5-10-11(12(15)16)14-7-17-10/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyCVJYYNXSBFOZPQ-UHFFFAOYSA-N
XLogP2.92
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromophenyl)-1-chlorobutan-2-one
CID 39361872
5-[2-(2-methylphenoxy)ethyl]-1,3-oxazole-4-carboxylic acid
CID 82086418
5-[(3-chlorophenoxy)methyl]-1,3-oxazole-4-carboxylic acid
CID 82088303
5-[3-(hydroxymethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 66928357
1-bromo-3-(6-phenylhexyl)benzene
CID 145197049
3-(3-bromophenyl)propanamide
CID 20823841
3-(3-bromophenyl)propanoyl chloride
CID 12607235
2-(3-bromophenyl)ethanol
CID 2734090
2-amino-5-(3-bromophenyl)pentanoic acid
CID 83664408
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
4-(3-bromophenyl)-2-fluorobutanoic acid
CID 84729589
5-[[3-(dimethylamino)phenoxy]methyl]-1,3-oxazole-4-carboxylic acid
CID 82090735

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid (CID 82094491) is 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1ncoc1CCc1cccc(Br)c1.
What is the InChIKey of 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is CVJYYNXSBFOZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c13-9-3-1-2-8(6-9)4-5-10-11(12(15)16)14-7-17-10/h1-3,6-7H,4-5H2,(H,15,16).
What are the key properties of 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid?
5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-bromophenyl)ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 82094491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).