methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate

C11H11Br2NO3 — CID 103414983

IUPACmethyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1cc(OC)c(Br)cc1Br
InChIInChI=1S/C11H11Br2NO3/c1-16-10-6-9(7(12)5-8(10)13)14-4-3-11(15)17-2/h3-6,14H,1-2H3/b4-3+
InChIKeyAWBCXKFYEUFQMD-ONEGZZNKSA-N
MW365.02 g/mol
LogP3.32
Rot. Bonds4

About methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate

methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate (PubChem CID 103414983) has the molecular formula C11H11Br2NO3 and a molecular weight of 365.02 g/mol. Its IUPAC name is methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate
PubChem CID103414983
Molecular FormulaC11H11Br2NO3
Molecular Weight365.02 g/mol
Exact Mass362.91
IUPAC Namemethyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1cc(OC)c(Br)cc1Br
InChIInChI=1S/C11H11Br2NO3/c1-16-10-6-9(7(12)5-8(10)13)14-4-3-11(15)17-2/h3-6,14H,1-2H3/b4-3+
InChIKeyAWBCXKFYEUFQMD-ONEGZZNKSA-N
XLogP3.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.02
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
CID 103232912
methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate
CID 103259274
2-cyclopropyl-2-(2,4-dibromo-5-methoxyanilino)acetic acid
CID 103414999
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
CID 58781559
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate (CID 103414983) is methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate is COC(=O)/C=C/Nc1cc(OC)c(Br)cc1Br.
What is the InChIKey of methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate?
The InChIKey is AWBCXKFYEUFQMD-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11Br2NO3/c1-16-10-6-9(7(12)5-8(10)13)14-4-3-11(15)17-2/h3-6,14H,1-2H3/b4-3+.
What are the key properties of methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate?
methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate has a molecular weight of 365.02 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate is sourced from PubChem (CID 103414983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).