methyl 2-(3-amino-2,5-dibromophenyl)acetate

C9H9Br2NO2 — CID 131482485

IUPACmethyl 2-(3-amino-2,5-dibromophenyl)acetate
SMILESCOC(=O)Cc1cc(Br)cc(N)c1Br
InChIInChI=1S/C9H9Br2NO2/c1-14-8(13)3-5-2-6(10)4-7(12)9(5)11/h2,4H,3,12H2,1H3
InChIKeyORKKOQRYICDXQY-UHFFFAOYSA-N
MW322.98 g/mol
LogP2.51
Rot. Bonds2

About methyl 2-(3-amino-2,5-dibromophenyl)acetate

methyl 2-(3-amino-2,5-dibromophenyl)acetate (PubChem CID 131482485) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is methyl 2-(3-amino-2,5-dibromophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-amino-2,5-dibromophenyl)acetate
PubChem CID131482485
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC Namemethyl 2-(3-amino-2,5-dibromophenyl)acetate
SMILESCOC(=O)Cc1cc(Br)cc(N)c1Br
InChIInChI=1S/C9H9Br2NO2/c1-14-8(13)3-5-2-6(10)4-7(12)9(5)11/h2,4H,3,12H2,1H3
InChIKeyORKKOQRYICDXQY-UHFFFAOYSA-N
XLogP2.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,5-dibromo-3-chlorophenyl)acetate
CID 171033937
methyl 2-(5-bromo-2-fluoro-3-hydroxyphenyl)acetate
CID 130663727
methyl 2-[(2-amino-4-bromophenyl)methylsulfanyl]acetate
CID 114381769
methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
CID 171023295
methyl 2-(2,3-dibromo-5-chlorophenyl)acetate
CID 171033944
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
methyl 2-(6-amino-4-bromo-3-pyridinyl)acetate
CID 130631453
methyl 2-(2-amino-5-hydroxyphenyl)acetate
CID 84657776
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
methyl 2-(2-aminofuran-3-yl)acetate
CID 57017182
methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
CID 121228008

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-2,5-dibromophenyl)acetate?
The IUPAC name of methyl 2-(3-amino-2,5-dibromophenyl)acetate (CID 131482485) is methyl 2-(3-amino-2,5-dibromophenyl)acetate.
What is the SMILES notation for methyl 2-(3-amino-2,5-dibromophenyl)acetate?
The canonical SMILES for methyl 2-(3-amino-2,5-dibromophenyl)acetate is COC(=O)Cc1cc(Br)cc(N)c1Br.
What is the InChIKey of methyl 2-(3-amino-2,5-dibromophenyl)acetate?
The InChIKey is ORKKOQRYICDXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c1-14-8(13)3-5-2-6(10)4-7(12)9(5)11/h2,4H,3,12H2,1H3.
What are the key properties of methyl 2-(3-amino-2,5-dibromophenyl)acetate?
methyl 2-(3-amino-2,5-dibromophenyl)acetate has a molecular weight of 322.98 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-2,5-dibromophenyl)acetate is sourced from PubChem (CID 131482485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).