methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate

C10H9BrO3 — CID 54130588

IUPACmethyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CC(=CBr)CC=C1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)9(12)8-4-2-3-7(5-8)6-11/h2,4-6H,3H2,1H3
InChIKeyNUBLMELYLPHDQZ-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.89
Rot. Bonds2

About methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate

methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate (PubChem CID 54130588) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate
PubChem CID54130588
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Namemethyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1=CC(=CBr)CC=C1
InChIInChI=1S/C10H9BrO3/c1-14-10(13)9(12)8-4-2-3-7(5-8)6-11/h2,4-6H,3H2,1H3
InChIKeyNUBLMELYLPHDQZ-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate (CID 54130588) is methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate is COC(=O)C(=O)C1=CC(=CBr)CC=C1.
What is the InChIKey of methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate?
The InChIKey is NUBLMELYLPHDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-14-10(13)9(12)8-4-2-3-7(5-8)6-11/h2,4-6H,3H2,1H3.
What are the key properties of methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate?
methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate has a molecular weight of 257.08 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(bromomethylidene)cyclohexa-1,5-dien-1-yl]-2-oxoacetate is sourced from PubChem (CID 54130588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).