ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate

C12H14BrNO3 — CID 144511366

IUPACethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(N)=C/c1cccc(Br)c1OC
InChIInChI=1S/C12H14BrNO3/c1-3-17-12(15)10(14)7-8-5-4-6-9(13)11(8)16-2/h4-7H,3,14H2,1-2H3/b10-7-
InChIKeyJYYCDUIXFFQFDC-YFHOEESVSA-N
MW300.15 g/mol
LogP2.32
Rot. Bonds4

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

ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 144511366) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID144511366
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(N)=C/c1cccc(Br)c1OC
InChIInChI=1S/C12H14BrNO3/c1-3-17-12(15)10(14)7-8-5-4-6-9(13)11(8)16-2/h4-7H,3,14H2,1-2H3/b10-7-
InChIKeyJYYCDUIXFFQFDC-YFHOEESVSA-N
XLogP2.32
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.32
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

ethane;ethyl (Z)-2-amino-3-(2-methoxyphenyl)prop-2-enoate
CID 142093206
ethyl (Z)-2-amino-3-(2-methylphenyl)prop-2-enoate
CID 12904653
ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 129236384
methyl (Z)-2-amino-3-(3-bromo-2-chlorophenyl)prop-2-enoate
CID 145367768
ethyl (Z)-3-(2-bromophenyl)-2-hydroxyprop-2-enoate
CID 67118147
ethane;ethyl (Z)-2-amino-3-(4-bromo-2-methylphenyl)prop-2-enoate
CID 156715582
ethyl (E)-2-methyl-3-naphthalen-1-ylprop-2-enoate
CID 88621267
ethyl 2-[(3-bromo-2-methoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 137190213
ethyl 4-(2,3-dimethoxyphenyl)-2-methylbuta-2,3-dienoate
CID 102073822
2-O-(2-bromo-6-methoxycarbonylphenyl) 1-O-ethyl oxalate
CID 169098036
ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate
CID 135077471
ethyl 3-(3-bromo-1,4-dimethoxynaphthalen-2-yl)-2-methylprop-2-enoate
CID 75164236

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate (CID 144511366) is ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate is CCOC(=O)/C(N)=C/c1cccc(Br)c1OC.
What is the InChIKey of ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is JYYCDUIXFFQFDC-YFHOEESVSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-3-17-12(15)10(14)7-8-5-4-6-9(13)11(8)16-2/h4-7H,3,14H2,1-2H3/b10-7-.
What are the key properties of ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate?
ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 300.15 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-amino-3-(3-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 144511366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).