(1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C12H12BrClO — CID 10891506

IUPAC(1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(c1)[C@H]1CCC[C@@H](O2)C1Br
InChIInChI=1S/C12H12BrClO/c13-12-8-2-1-3-11(12)15-10-5-4-7(14)6-9(8)10/h4-6,8,11-12H,1-3H2/t8-,11-,12?/m1/s1
InChIKeyISLIZHDRNHYTGL-LYFNNULSSA-N
MW287.58 g/mol
LogP4.13
Rot. Bonds

About (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 10891506) has the molecular formula C12H12BrClO and a molecular weight of 287.58 g/mol. Its IUPAC name is (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID10891506
Molecular FormulaC12H12BrClO
Molecular Weight287.58 g/mol
Exact Mass285.98
IUPAC Name(1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc2c(c1)[C@H]1CCC[C@@H](O2)C1Br
InChIInChI=1S/C12H12BrClO/c13-12-8-2-1-3-11(12)15-10-5-4-7(14)6-9(8)10/h4-6,8,11-12H,1-3H2/t8-,11-,12?/m1/s1
InChIKeyISLIZHDRNHYTGL-LYFNNULSSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 10891506) is (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is Clc1ccc2c(c1)[C@H]1CCC[C@@H](O2)C1Br.
What is the InChIKey of (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is ISLIZHDRNHYTGL-LYFNNULSSA-N. The full InChI is InChI=1S/C12H12BrClO/c13-12-8-2-1-3-11(12)15-10-5-4-7(14)6-9(8)10/h4-6,8,11-12H,1-3H2/t8-,11-,12?/m1/s1.
What are the key properties of (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 287.58 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 10891506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).