(3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C19H23BrO3 — CID 4728420

IUPAC(3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)c1
InChIInChI=1S/C19H23BrO3/c1-11-8-12(2)10-13(9-11)23-16(22)19-7-6-18(5,17(19,3)4)15(21)14(19)20/h8-10,14H,6-7H2,1-5H3
InChIKeyCXJSJDMASWHUHS-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.37
Rot. Bonds2

About (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

(3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4728420) has the molecular formula C19H23BrO3 and a molecular weight of 379.29 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4728420
Molecular FormulaC19H23BrO3
Molecular Weight379.29 g/mol
Exact Mass378.08
IUPAC Name(3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCc1cc(C)cc(OC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)c1
InChIInChI=1S/C19H23BrO3/c1-11-8-12(2)10-13(9-11)23-16(22)19-7-6-18(5,17(19,3)4)15(21)14(19)20/h8-10,14H,6-7H2,1-5H3
InChIKeyCXJSJDMASWHUHS-UHFFFAOYSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 4728420) is (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is Cc1cc(C)cc(OC(=O)C23CCC(C)(C(=O)C2Br)C3(C)C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is CXJSJDMASWHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO3/c1-11-8-12(2)10-13(9-11)23-16(22)19-7-6-18(5,17(19,3)4)15(21)14(19)20/h8-10,14H,6-7H2,1-5H3.
What are the key properties of (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
(3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 379.29 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4728420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).