methyl 5-amino-2-(2-bromophenoxy)benzoate

C14H12BrNO3 — CID 61305622

IUPACmethyl 5-amino-2-(2-bromophenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1ccccc1Br
InChIInChI=1S/C14H12BrNO3/c1-18-14(17)10-8-9(16)6-7-12(10)19-13-5-3-2-4-11(13)15/h2-8H,16H2,1H3
InChIKeySEKKOPIAVUBKQI-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.61
Rot. Bonds3

About methyl 5-amino-2-(2-bromophenoxy)benzoate

methyl 5-amino-2-(2-bromophenoxy)benzoate (PubChem CID 61305622) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is methyl 5-amino-2-(2-bromophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-bromophenoxy)benzoate
PubChem CID61305622
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Namemethyl 5-amino-2-(2-bromophenoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1Oc1ccccc1Br
InChIInChI=1S/C14H12BrNO3/c1-18-14(17)10-8-9(16)6-7-12(10)19-13-5-3-2-4-11(13)15/h2-8H,16H2,1H3
InChIKeySEKKOPIAVUBKQI-UHFFFAOYSA-N
XLogP3.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.61
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-phenoxybenzoate
CID 23019285
methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
CID 107659951
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
CID 63217059
methyl 5-amino-2-(3-chloro-2-fluorophenoxy)benzoate
CID 116689744
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-(3-methoxycarbonylphenoxy)benzoate
CID 22731359
methyl 5-amino-2-(3,5-difluorophenoxy)benzoate
CID 62783761
methyl 5-amino-2-(3-fluorophenoxy)benzoate
CID 61307733
5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
CID 54888290
methyl 5-amino-2-(1-phenylethoxy)benzoate
CID 61306335
methyl 2-(5-amino-2-bromophenoxy)pyridine-3-carboxylate
CID 103011853
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-bromophenoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(2-bromophenoxy)benzoate (CID 61305622) is methyl 5-amino-2-(2-bromophenoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2-bromophenoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(2-bromophenoxy)benzoate is COC(=O)c1cc(N)ccc1Oc1ccccc1Br.
What is the InChIKey of methyl 5-amino-2-(2-bromophenoxy)benzoate?
The InChIKey is SEKKOPIAVUBKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-18-14(17)10-8-9(16)6-7-12(10)19-13-5-3-2-4-11(13)15/h2-8H,16H2,1H3.
What are the key properties of methyl 5-amino-2-(2-bromophenoxy)benzoate?
methyl 5-amino-2-(2-bromophenoxy)benzoate has a molecular weight of 322.16 g/mol, XLogP of 3.61, 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-(2-bromophenoxy)benzoate is sourced from PubChem (CID 61305622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).