methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate

C11H13BrClNO3 — CID 104644737

IUPACmethyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO3/c1-11(16,10(15)17-2)6-14-7-3-4-9(13)8(12)5-7/h3-5,14,16H,6H2,1-2H3
InChIKeyQZTBNVHPESCBHA-UHFFFAOYSA-N
MW322.59 g/mol
LogP2.44
Rot. Bonds4

About methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104644737) has the molecular formula C11H13BrClNO3 and a molecular weight of 322.59 g/mol. Its IUPAC name is methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104644737
Molecular FormulaC11H13BrClNO3
Molecular Weight322.59 g/mol
Exact Mass320.98
IUPAC Namemethyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO3/c1-11(16,10(15)17-2)6-14-7-3-4-9(13)8(12)5-7/h3-5,14,16H,6H2,1-2H3
InChIKeyQZTBNVHPESCBHA-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-hydroxy-2-methylpropanoate
CID 104643892
methyl 3-(2-bromo-5-chloroanilino)-2-hydroxy-2-methylpropanoate
CID 104644795
methyl 3-(3,4-diethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643707
methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate
CID 104644261
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643862
methyl 2-hydroxy-3-(3-iodoanilino)-2-methylpropanoate
CID 104643876
methyl 3-(3-acetamidoanilino)-2-hydroxy-2-methylpropanoate
CID 113436467
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
methyl 3-(4-bromo-2,5-dichlorophenoxy)-2-hydroxy-2-methylpropanoate
CID 107654935
methyl 3-(4-ethoxy-3-fluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104644996
3-bromo-4-chloro-N-ethylaniline;hydrochloride
CID 68626677
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate (CID 104644737) is methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1ccc(Cl)c(Br)c1.
What is the InChIKey of methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is QZTBNVHPESCBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO3/c1-11(16,10(15)17-2)6-14-7-3-4-9(13)8(12)5-7/h3-5,14,16H,6H2,1-2H3.
What are the key properties of methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 322.59 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromo-4-chloroanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104644737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).