methyl 4-(3-bromophenyl)-2-oxobut-3-enoate

C11H9BrO3 — CID 70700454

IUPACmethyl 4-(3-bromophenyl)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C11H9BrO3/c1-15-11(14)10(13)6-5-8-3-2-4-9(12)7-8/h2-7H,1H3
InChIKeyRNIUBRSAJZCNCK-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.20
Rot. Bonds3

About methyl 4-(3-bromophenyl)-2-oxobut-3-enoate

methyl 4-(3-bromophenyl)-2-oxobut-3-enoate (PubChem CID 70700454) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)-2-oxobut-3-enoate
PubChem CID70700454
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Namemethyl 4-(3-bromophenyl)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C11H9BrO3/c1-15-11(14)10(13)6-5-8-3-2-4-9(12)7-8/h2-7H,1H3
InChIKeyRNIUBRSAJZCNCK-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(3-bromophenyl)-2-oxobut-3-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

methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
CID 18401861
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299648
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
5-(3-bromophenyl)-3-oxopent-4-enoic acid
CID 56997242
methyl (Z)-2-(bromomethyl)-3-(3-bromophenyl)prop-2-enoate
CID 11624149
methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299647
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(3-bromophenyl)-2-oxobut-3-enoate (CID 70700454) is methyl 4-(3-bromophenyl)-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(3-bromophenyl)-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(3-bromophenyl)-2-oxobut-3-enoate is COC(=O)C(=O)C=Cc1cccc(Br)c1.
What is the InChIKey of methyl 4-(3-bromophenyl)-2-oxobut-3-enoate?
The InChIKey is RNIUBRSAJZCNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c1-15-11(14)10(13)6-5-8-3-2-4-9(12)7-8/h2-7H,1H3.
What are the key properties of methyl 4-(3-bromophenyl)-2-oxobut-3-enoate?
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate has a molecular weight of 269.09 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)-2-oxobut-3-enoate is sourced from PubChem (CID 70700454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).