(1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C12H12BrClO — CID 10732054

IUPAC(1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1cccc2c1O[C@@H]1CCC[C@H]2C1Br
InChIInChI=1S/C12H12BrClO/c13-11-7-3-2-6-10(11)15-12-8(7)4-1-5-9(12)14/h1,4-5,7,10-11H,2-3,6H2/t7-,10-,11?/m1/s1
InChIKeyPSIWUURURAXNAG-LSLVDHONSA-N
MW287.58 g/mol
LogP4.13
Rot. Bonds

About (1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 10732054) has the molecular formula C12H12BrClO and a molecular weight of 287.58 g/mol. Its IUPAC name is (1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID10732054
Molecular FormulaC12H12BrClO
Molecular Weight287.58 g/mol
Exact Mass285.98
IUPAC Name(1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1cccc2c1O[C@@H]1CCC[C@H]2C1Br
InChIInChI=1S/C12H12BrClO/c13-11-7-3-2-6-10(11)15-12-8(7)4-1-5-9(12)14/h1,4-5,7,10-11H,2-3,6H2/t7-,10-,11?/m1/s1
InChIKeyPSIWUURURAXNAG-LSLVDHONSA-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-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 10732054) is (1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is Clc1cccc2c1O[C@@H]1CCC[C@H]2C1Br.
What is the InChIKey of (1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is PSIWUURURAXNAG-LSLVDHONSA-N. The full InChI is InChI=1S/C12H12BrClO/c13-11-7-3-2-6-10(11)15-12-8(7)4-1-5-9(12)14/h1,4-5,7,10-11H,2-3,6H2/t7-,10-,11?/m1/s1.
What are the key properties of (1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1R,9R)-13-bromo-6-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-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 10732054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).