4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid

C5H4BrNO3 — CID 130056638

IUPAC4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid
SMILESCc1oc(C(=O)O)nc1Br
InChIInChI=1S/C5H4BrNO3/c1-2-3(6)7-4(10-2)5(8)9/h1H3,(H,8,9)
InChIKeyJBMOOBJEYCKCDB-UHFFFAOYSA-N
MW205.99 g/mol
LogP1.44
Rot. Bonds1

About 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid

4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid (PubChem CID 130056638) has the molecular formula C5H4BrNO3 and a molecular weight of 205.99 g/mol. Its IUPAC name is 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid
PubChem CID130056638
Molecular FormulaC5H4BrNO3
Molecular Weight205.99 g/mol
Exact Mass204.94
IUPAC Name4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid
SMILESCc1oc(C(=O)O)nc1Br
InChIInChI=1S/C5H4BrNO3/c1-2-3(6)7-4(10-2)5(8)9/h1H3,(H,8,9)
InChIKeyJBMOOBJEYCKCDB-UHFFFAOYSA-N
XLogP1.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.99
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclopropyl-5-methyl-1,3-oxazole-2-carboxylic acid
CID 105433312
5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid
CID 105440469
2-bromo-5-methyl-1,3-oxazole-4-carboxylic acid
CID 58881989
4-cyclohexyl-5-methyl-1,3-oxazole-2-carboxylic acid
CID 105462756
5-(aminomethyl)-4-methyl-1,3-oxazole-2-carboxylic acid
CID 115012127
4-methyl-5-(trifluoromethyl)-1,3-oxazole-2-carboxylic acid
CID 82400699
3-bromo-5-methyl-1,2-oxazole-4-carboxylic acid
CID 10798301
4-(3-chlorophenyl)-5-methyl-1,3-oxazole-2-carboxylic acid
CID 105499670
4-bromo-5-methyl-2-propan-2-yl-1,3-oxazole
CID 83814775
5-amino-6-bromo-3-methylpyrazine-2-carboxylic acid
CID 130116172
2,6-dimethyl-4-oxopyran-3,5-dicarboxylic acid
CID 152755757
2-(3,5-dibromophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 107974660

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid (CID 130056638) is 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid is Cc1oc(C(=O)O)nc1Br.
What is the InChIKey of 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid?
The InChIKey is JBMOOBJEYCKCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrNO3/c1-2-3(6)7-4(10-2)5(8)9/h1H3,(H,8,9).
What are the key properties of 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid?
4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid has a molecular weight of 205.99 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 130056638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).