ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate

C12H14BrNO2 — CID 129236384

IUPACethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(N)=C/c1ccc(C)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-3-16-12(15)11(14)7-9-5-4-8(2)6-10(9)13/h4-7H,3,14H2,1-2H3/b11-7-
InChIKeyPLXYVSKPDIRCMF-XFFZJAGNSA-N
MW284.15 g/mol
LogP2.62
Rot. Bonds3

About ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate

ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate (PubChem CID 129236384) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate
PubChem CID129236384
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(N)=C/c1ccc(C)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-3-16-12(15)11(14)7-9-5-4-8(2)6-10(9)13/h4-7H,3,14H2,1-2H3/b11-7-
InChIKeyPLXYVSKPDIRCMF-XFFZJAGNSA-N
XLogP2.62
TPSA52.32 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 ≤ 52.62
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

ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate
CID 156715582
ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
CID 144511366
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
ethane;ethyl (Z)-2-amino-3-(2-methoxyphenyl)prop-2-enoate
CID 142093206
diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate
CID 91191624
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
ethyl 3-(2-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanoate
CID 114015451
ethyl 2-(2-bromo-4-methylphenoxy)-2-fluoroacetate
CID 79357029
2-(2-bromo-4-methylphenyl)acetamide
CID 158519264

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate (CID 129236384) is ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate is CCOC(=O)/C(N)=C/c1ccc(C)cc1Br.
What is the InChIKey of ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate?
The InChIKey is PLXYVSKPDIRCMF-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-16-12(15)11(14)7-9-5-4-8(2)6-10(9)13/h4-7H,3,14H2,1-2H3/b11-7-.
What are the key properties of ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate?
ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate has a molecular weight of 284.15 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 129236384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).