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

C12H12BrNO3 — CID 53427627

IUPACmethyl 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)
InChIKeyVSPUDAURDYQLDF-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.10
Rot. Bonds3

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

methyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate (PubChem CID 53427627) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is methyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate
PubChem CID53427627
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Namemethyl 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)
InChIKeyVSPUDAURDYQLDF-UHFFFAOYSA-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 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

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of methyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate (CID 53427627) is methyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for methyl 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 3-acetamido-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is VSPUDAURDYQLDF-UHFFFAOYSA-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).
What are the key properties of methyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate?
methyl 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 3-acetamido-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 53427627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).