methyl 2-amino-3-(2,5-dibromoanilino)benzoate

C14H12Br2N2O2 — CID 115545220

IUPACmethyl 2-amino-3-(2,5-dibromoanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Br)ccc2Br)c1N
InChIInChI=1S/C14H12Br2N2O2/c1-20-14(19)9-3-2-4-11(13(9)17)18-12-7-8(15)5-6-10(12)16/h2-7,18H,17H2,1H3
InChIKeyMHJIATZUESILIG-UHFFFAOYSA-N
MW400.07 g/mol
LogP4.32
Rot. Bonds3

About methyl 2-amino-3-(2,5-dibromoanilino)benzoate

methyl 2-amino-3-(2,5-dibromoanilino)benzoate (PubChem CID 115545220) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is methyl 2-amino-3-(2,5-dibromoanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2,5-dibromoanilino)benzoate
PubChem CID115545220
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Namemethyl 2-amino-3-(2,5-dibromoanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2cc(Br)ccc2Br)c1N
InChIInChI=1S/C14H12Br2N2O2/c1-20-14(19)9-3-2-4-11(13(9)17)18-12-7-8(15)5-6-10(12)16/h2-7,18H,17H2,1H3
InChIKeyMHJIATZUESILIG-UHFFFAOYSA-N
XLogP4.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2,5-dibromoanilino)benzoic acid
CID 113332723
methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
CID 102854793
methyl 2-amino-3-(2-bromo-4-chloroanilino)benzoate
CID 115546690
methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389
ethyl 2-amino-3-(5-bromo-2-fluoroanilino)benzoate
CID 115544859
methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate
CID 115544660
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295
methyl 2-amino-3-(3-fluoro-2-methylanilino)benzoate
CID 115545598
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2,5-dibromoanilino)benzoate?
The IUPAC name of methyl 2-amino-3-(2,5-dibromoanilino)benzoate (CID 115545220) is methyl 2-amino-3-(2,5-dibromoanilino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2,5-dibromoanilino)benzoate?
The canonical SMILES for methyl 2-amino-3-(2,5-dibromoanilino)benzoate is COC(=O)c1cccc(Nc2cc(Br)ccc2Br)c1N.
What is the InChIKey of methyl 2-amino-3-(2,5-dibromoanilino)benzoate?
The InChIKey is MHJIATZUESILIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-20-14(19)9-3-2-4-11(13(9)17)18-12-7-8(15)5-6-10(12)16/h2-7,18H,17H2,1H3.
What are the key properties of methyl 2-amino-3-(2,5-dibromoanilino)benzoate?
methyl 2-amino-3-(2,5-dibromoanilino)benzoate has a molecular weight of 400.07 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2,5-dibromoanilino)benzoate is sourced from PubChem (CID 115545220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).