methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate

C11H12BrNO2 — CID 103232912

IUPACmethyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc(Br)c(C)c1
InChIInChI=1S/C11H12BrNO2/c1-8-7-9(3-4-10(8)12)13-6-5-11(14)15-2/h3-7,13H,1-2H3/b6-5+
InChIKeyANBDHMDEGCPHQV-AATRIKPKSA-N
MW270.13 g/mol
LogP2.86
Rot. Bonds3

About methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate

methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate (PubChem CID 103232912) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
PubChem CID103232912
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1ccc(Br)c(C)c1
InChIInChI=1S/C11H12BrNO2/c1-8-7-9(3-4-10(8)12)13-6-5-11(14)15-2/h3-7,13H,1-2H3/b6-5+
InChIKeyANBDHMDEGCPHQV-AATRIKPKSA-N
XLogP2.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.86
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-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
(E)-3-(4-bromo-3-methylanilino)-1-thiophen-2-ylprop-2-en-1-one
CID 2205267
methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate
CID 103259274
methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate
CID 10998868
methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate
CID 103233941
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate
CID 103414983
methyl 3-(4-bromo-3-methylanilino)butanoate
CID 43536661
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
methyl (E)-3-[(2-bromo-5-fluorophenyl)methylamino]prop-2-enoate
CID 103241970
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate (CID 103232912) is methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate is COC(=O)/C=C/Nc1ccc(Br)c(C)c1.
What is the InChIKey of methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate?
The InChIKey is ANBDHMDEGCPHQV-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-8-7-9(3-4-10(8)12)13-6-5-11(14)15-2/h3-7,13H,1-2H3/b6-5+.
What are the key properties of methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate?
methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate has a molecular weight of 270.13 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate is sourced from PubChem (CID 103232912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).