5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid

C11H10BrNO3 — CID 123398675

IUPAC5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(C2=CC=C(Br)CC2)c1C(=O)O
InChIInChI=1S/C11H10BrNO3/c1-6-9(11(14)15)10(16-13-6)7-2-4-8(12)5-3-7/h2,4H,3,5H2,1H3,(H,14,15)
InChIKeyWLOQPKBZEPBHLO-UHFFFAOYSA-N
MW284.11 g/mol
LogP3.14
Rot. Bonds2

About 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid

5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 123398675) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID123398675
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1noc(C2=CC=C(Br)CC2)c1C(=O)O
InChIInChI=1S/C11H10BrNO3/c1-6-9(11(14)15)10(16-13-6)7-2-4-8(12)5-3-7/h2,4H,3,5H2,1H3,(H,14,15)
InChIKeyWLOQPKBZEPBHLO-UHFFFAOYSA-N
XLogP3.14
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid (CID 123398675) is 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid is Cc1noc(C2=CC=C(Br)CC2)c1C(=O)O.
What is the InChIKey of 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is WLOQPKBZEPBHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-6-9(11(14)15)10(16-13-6)7-2-4-8(12)5-3-7/h2,4H,3,5H2,1H3,(H,14,15).
What are the key properties of 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid?
5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 284.11 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromocyclohexa-1,3-dien-1-yl)-3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 123398675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).