methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate

C12H12BrNO3 — CID 11174014

IUPACmethyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate
SMILESCOC(=O)/C=C(/NC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,15)/b11-7+
InChIKeyVSPUDAURDYQLDF-YRNVUSSQSA-N
MW298.14 g/mol
LogP2.10
Rot. Bonds3

About methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate

methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate (PubChem CID 11174014) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate
PubChem CID11174014
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Namemethyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate
SMILESCOC(=O)/C=C(/NC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,15)/b11-7+
InChIKeyVSPUDAURDYQLDF-YRNVUSSQSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(4-bromophenyl)methyl]-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70688823
methyl (Z)-3-acetamido-3-(4-fluorophenyl)prop-2-enoate
CID 11390740
methyl (E)-3-acetamido-3-(4-fluorophenyl)prop-2-enoate
CID 21052132
2-(Trifluoromethylthio)-3-(p-bromobenzylamino)-2-butenoic acid methyl ester
CID 102114281
(z)-Ethyl 3-acetamido-3-phenylacrylate
CID 10868193
(E)-Methyl 3-acetamido-3-phenylacrylate
CID 11310541
methyl (Z)-3-acetamido-3-(4-bromophenyl)prop-2-enoate
CID 11335488
2-Propenoic acid, 3-(acetylamino)-3-phenyl-, methyl ester, (2Z)-
CID 11345011
N-(1-(4-bromophenyl)vinyl)acetamide
CID 11356870
Methyl 6-oxo-2-phenyl-1,6-dihydropyridine-3-carboxylate
CID 13598936
methyl (Z)-3-amino-3-(4-bromophenyl)prop-2-enoate
CID 49831966
N-[1-(4-bromo-2-fluorophenyl)ethenyl]acetamide
CID 69571818

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate (CID 11174014) is methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate is COC(=O)/C=C(/NC(C)=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is VSPUDAURDYQLDF-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-7H,1-2H3,(H,14,15)/b11-7+.
What are the key properties of methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate?
methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 298.14 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 11174014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).