5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid

C12H10BrNO4 — CID 117496634

IUPAC5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(C)cc(Br)cc1-c1cc(C(=O)O)no1
InChIInChI=1S/C12H10BrNO4/c1-6-3-7(13)4-8(11(6)17-2)10-5-9(12(15)16)14-18-10/h3-5H,1-2H3,(H,15,16)
InChIKeyWCMOCBOUEZVVIY-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.12
Rot. Bonds3

About 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid

5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117496634) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID117496634
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1c(C)cc(Br)cc1-c1cc(C(=O)O)no1
InChIInChI=1S/C12H10BrNO4/c1-6-3-7(13)4-8(11(6)17-2)10-5-9(12(15)16)14-18-10/h3-5H,1-2H3,(H,15,16)
InChIKeyWCMOCBOUEZVVIY-UHFFFAOYSA-N
XLogP3.12
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82295702
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422565
5-(2-fluoro-4-hydroxy-3-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991948
5-(3-chloro-5-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117431806
5-(3-bromo-4-methoxy-2,5,6-trimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 115111205
5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 117488319
5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117485824
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-[5-bromo-2-(methoxymethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117496616
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467331
5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998223
5-(1-methoxynaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 176969039

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid (CID 117496634) is 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid is COc1c(C)cc(Br)cc1-c1cc(C(=O)O)no1.
What is the InChIKey of 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is WCMOCBOUEZVVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-6-3-7(13)4-8(11(6)17-2)10-5-9(12(15)16)14-18-10/h3-5H,1-2H3,(H,15,16).
What are the key properties of 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid?
5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117496634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).