methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate

C9H9BrO2 — CID 139946039

IUPACmethyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(=CBr)C=C1
InChIInChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4-6H,3H2,1H3
InChIKeyUUGIAMGSXNKQGG-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.32
Rot. Bonds1

About methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate

methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 139946039) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
PubChem CID139946039
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Namemethyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(=CBr)C=C1
InChIInChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4-6H,3H2,1H3
InChIKeyUUGIAMGSXNKQGG-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate 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 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate (CID 139946039) is methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(=CBr)C=C1.
What is the InChIKey of methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is UUGIAMGSXNKQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2,4-6H,3H2,1H3.
What are the key properties of methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate?
methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 229.07 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethylidene)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 139946039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).