methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate

C15H14BrNO3 — CID 63217059

IUPACmethyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1ccc(Br)cc1C
InChIInChI=1S/C15H14BrNO3/c1-9-7-10(16)3-5-13(9)20-14-6-4-11(17)8-12(14)15(18)19-2/h3-8H,17H2,1-2H3
InChIKeyBRDWFNCYWMYWOR-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.92
Rot. Bonds3

About methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate

methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate (PubChem CID 63217059) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
PubChem CID63217059
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Namemethyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1ccc(Br)cc1C
InChIInChI=1S/C15H14BrNO3/c1-9-7-10(16)3-5-13(9)20-14-6-4-11(17)8-12(14)15(18)19-2/h3-8H,17H2,1-2H3
InChIKeyBRDWFNCYWMYWOR-UHFFFAOYSA-N
XLogP3.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(2-bromophenoxy)benzoate
CID 61305622
methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
CID 107659951
methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
CID 82824196
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-6-(4-bromo-2-methylphenoxy)pyridine-2-carboxylate
CID 114408949
methyl 5-amino-2-(3,5-difluorophenoxy)benzoate
CID 62783761
ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate
CID 61306317
methyl 5-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 82831709
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
methyl 5-amino-2-(4-methylphenoxy)carbonyloxybenzoate
CID 139745133

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate (CID 63217059) is methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate is COC(=O)c1cc(N)ccc1Oc1ccc(Br)cc1C.
What is the InChIKey of methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate?
The InChIKey is BRDWFNCYWMYWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-9-7-10(16)3-5-13(9)20-14-6-4-11(17)8-12(14)15(18)19-2/h3-8H,17H2,1-2H3.
What are the key properties of methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate?
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate has a molecular weight of 336.19 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate is sourced from PubChem (CID 63217059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).