methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate

C9H10BrFO2 — CID 147388383

IUPACmethyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(F)CCC=C1CBr
InChIInChI=1S/C9H10BrFO2/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h3H,2,4-5H2,1H3
InChIKeyDMJJUFYIQQSFCU-UHFFFAOYSA-N
MW249.08 g/mol
LogP2.50
Rot. Bonds2

About methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate

methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate (PubChem CID 147388383) has the molecular formula C9H10BrFO2 and a molecular weight of 249.08 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate
PubChem CID147388383
Molecular FormulaC9H10BrFO2
Molecular Weight249.08 g/mol
Exact Mass247.98
IUPAC Namemethyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(F)CCC=C1CBr
InChIInChI=1S/C9H10BrFO2/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h3H,2,4-5H2,1H3
InChIKeyDMJJUFYIQQSFCU-UHFFFAOYSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate (CID 147388383) is methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(F)CCC=C1CBr.
What is the InChIKey of methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is DMJJUFYIQQSFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO2/c1-13-9(12)8-6(5-10)3-2-4-7(8)11/h3H,2,4-5H2,1H3.
What are the key properties of methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate?
methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 249.08 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-2-fluorocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 147388383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).