methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate

C12H13Br2NO2 — CID 103247272

IUPACmethyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(Br)cc1Br
InChIInChI=1S/C12H13Br2NO2/c1-8(12(16)17-2)5-6-15-11-4-3-9(13)7-10(11)14/h3-5,7,15H,6H2,1-2H3/b8-5+
InChIKeyVDUMNTWNGGGTGL-VMPITWQZSA-N
MW363.05 g/mol
LogP3.74
Rot. Bonds4

About methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate

methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate (PubChem CID 103247272) has the molecular formula C12H13Br2NO2 and a molecular weight of 363.05 g/mol. Its IUPAC name is methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
PubChem CID103247272
Molecular FormulaC12H13Br2NO2
Molecular Weight363.05 g/mol
Exact Mass360.93
IUPAC Namemethyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(Br)cc1Br
InChIInChI=1S/C12H13Br2NO2/c1-8(12(16)17-2)5-6-15-11-4-3-9(13)7-10(11)14/h3-5,7,15H,6H2,1-2H3/b8-5+
InChIKeyVDUMNTWNGGGTGL-VMPITWQZSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate 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 (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
2,4-dibromo-N-(3-methylbut-2-enyl)aniline
CID 107899791
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
CID 103236996
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
CID 103233920
(Z)-4-[4-bromo-2-(trifluoromethyl)anilino]-2-methylbut-2-enoic acid
CID 103239531

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate (CID 103247272) is methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNc1ccc(Br)cc1Br.
What is the InChIKey of methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate?
The InChIKey is VDUMNTWNGGGTGL-VMPITWQZSA-N. The full InChI is InChI=1S/C12H13Br2NO2/c1-8(12(16)17-2)5-6-15-11-4-3-9(13)7-10(11)14/h3-5,7,15H,6H2,1-2H3/b8-5+.
What are the key properties of methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate?
methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate has a molecular weight of 363.05 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 103247272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).