(4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

C17H19Br3O2 — CID 4861418

IUPAC(4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)cc1
InChIInChI=1S/C17H19Br3O2/c1-10-4-6-11(7-5-10)22-14(21)17-9-8-16(12(17)18,13(19)20)15(17,2)3/h4-7,12-13H,8-9H2,1-3H3
InChIKeyXSBMPIFZXOTMSB-UHFFFAOYSA-N
MW495.05 g/mol
LogP5.59
Rot. Bonds3

About (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

(4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861418) has the molecular formula C17H19Br3O2 and a molecular weight of 495.05 g/mol. Its IUPAC name is (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID4861418
Molecular FormulaC17H19Br3O2
Molecular Weight495.05 g/mol
Exact Mass491.89
IUPAC Name(4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCc1ccc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)cc1
InChIInChI=1S/C17H19Br3O2/c1-10-4-6-11(7-5-10)22-14(21)17-9-8-16(12(17)18,13(19)20)15(17,2)3/h4-7,12-13H,8-9H2,1-3H3
InChIKeyXSBMPIFZXOTMSB-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861418) is (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is Cc1ccc(OC(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)cc1.
What is the InChIKey of (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is XSBMPIFZXOTMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br3O2/c1-10-4-6-11(7-5-10)22-14(21)17-9-8-16(12(17)18,13(19)20)15(17,2)3/h4-7,12-13H,8-9H2,1-3H3.
What are the key properties of (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
(4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 495.05 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).