methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate

C9H9BrO2 — CID 54495710

IUPACmethyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1=CBr
InChIInChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,5-6H,4H2,1H3
InChIKeyXYXYPPJLDLSROE-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.32
Rot. Bonds1

About methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate

methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 54495710) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate
PubChem CID54495710
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Namemethyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CCC1=CBr
InChIInChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,5-6H,4H2,1H3
InChIKeyXYXYPPJLDLSROE-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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate (CID 54495710) is methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CCC1=CBr.
What is the InChIKey of methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XYXYPPJLDLSROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate?
methyl 6-(bromomethylidene)cyclohexa-1,3-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 6-(bromomethylidene)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 54495710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).