methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate

C15H12Br3NO2 — CID 102766576

IUPACmethyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(Br)ccc2Br)c(Br)c1
InChIInChI=1S/C15H12Br3NO2/c1-21-15(20)9-2-3-10(13(18)6-9)8-19-14-7-11(16)4-5-12(14)17/h2-7,19H,8H2,1H3
InChIKeyRSURTLRRCWYENT-UHFFFAOYSA-N
MW477.98 g/mol
LogP5.37
Rot. Bonds4

About methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate

methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate (PubChem CID 102766576) has the molecular formula C15H12Br3NO2 and a molecular weight of 477.98 g/mol. Its IUPAC name is methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
PubChem CID102766576
Molecular FormulaC15H12Br3NO2
Molecular Weight477.98 g/mol
Exact Mass474.84
IUPAC Namemethyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(Br)ccc2Br)c(Br)c1
InChIInChI=1S/C15H12Br3NO2/c1-21-15(20)9-2-3-10(13(18)6-9)8-19-14-7-11(16)4-5-12(14)17/h2-7,19H,8H2,1H3
InChIKeyRSURTLRRCWYENT-UHFFFAOYSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
CID 102766655
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492
methyl 3-bromo-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 102766892
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-[(2,3,3-trimethylbutylamino)methyl]benzoate
CID 102766823
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate (CID 102766576) is methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate is COC(=O)c1ccc(CNc2cc(Br)ccc2Br)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate?
The InChIKey is RSURTLRRCWYENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br3NO2/c1-21-15(20)9-2-3-10(13(18)6-9)8-19-14-7-11(16)4-5-12(14)17/h2-7,19H,8H2,1H3.
What are the key properties of methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate?
methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate has a molecular weight of 477.98 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate is sourced from PubChem (CID 102766576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).