methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate

C12H14BrNO2 — CID 103259274

IUPACmethyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-8-6-9(2)12(10(13)7-8)14-5-4-11(15)16-3/h4-7,14H,1-3H3/b5-4+
InChIKeyGPTREIWREJDQNF-SNAWJCMRSA-N
MW284.15 g/mol
LogP3.16
Rot. Bonds3

About methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate

methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate (PubChem CID 103259274) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate
PubChem CID103259274
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-8-6-9(2)12(10(13)7-8)14-5-4-11(15)16-3/h4-7,14H,1-3H3/b5-4+
InChIKeyGPTREIWREJDQNF-SNAWJCMRSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
CID 103232912
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate
CID 103414983
methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
methyl N-(2,6-dibromo-4-methylphenyl)carbamate
CID 116654064
methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
CID 107636539
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194
2-bromo-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4,6-dimethylaniline
CID 104562698
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967398
cyclopentyl N-(2-bromo-4,6-dimethylphenyl)carbamate
CID 112738566
(E)-3-(3-bromo-4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 1184644
(E)-3-(4-bromophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 896371

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate (CID 103259274) is methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate is COC(=O)/C=C/Nc1c(C)cc(C)cc1Br.
What is the InChIKey of methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate?
The InChIKey is GPTREIWREJDQNF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-6-9(2)12(10(13)7-8)14-5-4-11(15)16-3/h4-7,14H,1-3H3/b5-4+.
What are the key properties of methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate?
methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate has a molecular weight of 284.15 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate is sourced from PubChem (CID 103259274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).