4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C12H13BrClNO3 — CID 138544893

IUPAC4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(c2ccc(Cl)c(Br)c2)N1C(=O)O
InChIInChI=1S/C12H13BrClNO3/c1-12(2)15(11(16)17)10(6-18-12)7-3-4-9(14)8(13)5-7/h3-5,10H,6H2,1-2H3,(H,16,17)
InChIKeyZGEICCILFICCQU-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.89
Rot. Bonds1

About 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 138544893) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID138544893
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(c2ccc(Cl)c(Br)c2)N1C(=O)O
InChIInChI=1S/C12H13BrClNO3/c1-12(2)15(11(16)17)10(6-18-12)7-3-4-9(14)8(13)5-7/h3-5,10H,6H2,1-2H3,(H,16,17)
InChIKeyZGEICCILFICCQU-UHFFFAOYSA-N
XLogP3.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 138544893) is 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(c2ccc(Cl)c(Br)c2)N1C(=O)O.
What is the InChIKey of 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is ZGEICCILFICCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-12(2)15(11(16)17)10(6-18-12)7-3-4-9(14)8(13)5-7/h3-5,10H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 334.60 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-chlorophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 138544893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).