methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate

C12H12BrNO3 — CID 43404674

IUPACmethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3/c1-17-12(16)8-14-11(15)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3,(H,14,15)/b7-4+
InChIKeyJTORAROJQVVHOE-QPJJXVBHSA-N
MW298.14 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate

methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate (PubChem CID 43404674) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
PubChem CID43404674
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Namemethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CNC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3/c1-17-12(16)8-14-11(15)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3,(H,14,15)/b7-4+
InChIKeyJTORAROJQVVHOE-QPJJXVBHSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.75
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 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 113462676
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
methyl 2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]acetate
CID 43423203
(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103876818
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
ethyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]acetate
CID 60817403
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate (CID 43404674) is methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate is COC(=O)CNC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate?
The InChIKey is JTORAROJQVVHOE-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-17-12(16)8-14-11(15)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3,(H,14,15)/b7-4+.
What are the key properties of methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate?
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate has a molecular weight of 298.14 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 43404674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).