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

C16H17Br3O2 — CID 4861404

IUPACphenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCC1(C)C2(C(=O)Oc3ccccc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H17Br3O2/c1-14(2)15(12(18)19)8-9-16(14,11(15)17)13(20)21-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3
InChIKeyMDHPWRXGDWMKAX-UHFFFAOYSA-N
MW481.02 g/mol
LogP5.28
Rot. Bonds3

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

phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861404) has the molecular formula C16H17Br3O2 and a molecular weight of 481.02 g/mol. Its IUPAC name is phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namephenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID4861404
Molecular FormulaC16H17Br3O2
Molecular Weight481.02 g/mol
Exact Mass477.88
IUPAC Namephenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCC1(C)C2(C(=O)Oc3ccccc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H17Br3O2/c1-14(2)15(12(18)19)8-9-16(14,11(15)17)13(20)21-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3
InChIKeyMDHPWRXGDWMKAX-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 55.28
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 phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861404) is phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is CC1(C)C2(C(=O)Oc3ccccc3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is MDHPWRXGDWMKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br3O2/c1-14(2)15(12(18)19)8-9-16(14,11(15)17)13(20)21-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3.
What are the key properties of phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 481.02 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).