(1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione

C14H12BrClO2 — CID 91244197

IUPAC(1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C(c2cc(Br)ccc2Cl)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H12BrClO2/c15-9-3-4-11(16)10(6-9)12-13(17)7-1-2-8(5-7)14(12)18/h3-4,6-8,12H,1-2,5H2/t7-,8+,12?
InChIKeyJALXQLQWOBHALG-ITGSWZIZSA-N
MW327.61 g/mol
LogP3.75
Rot. Bonds1

About (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione

(1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91244197) has the molecular formula C14H12BrClO2 and a molecular weight of 327.61 g/mol. Its IUPAC name is (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione
PubChem CID91244197
Molecular FormulaC14H12BrClO2
Molecular Weight327.61 g/mol
Exact Mass325.97
IUPAC Name(1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C(c2cc(Br)ccc2Cl)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H12BrClO2/c15-9-3-4-11(16)10(6-9)12-13(17)7-1-2-8(5-7)14(12)18/h3-4,6-8,12H,1-2,5H2/t7-,8+,12?
InChIKeyJALXQLQWOBHALG-ITGSWZIZSA-N
XLogP3.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione (CID 91244197) is (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione is O=C1C(c2cc(Br)ccc2Cl)C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is JALXQLQWOBHALG-ITGSWZIZSA-N. The full InChI is InChI=1S/C14H12BrClO2/c15-9-3-4-11(16)10(6-9)12-13(17)7-1-2-8(5-7)14(12)18/h3-4,6-8,12H,1-2,5H2/t7-,8+,12?.
What are the key properties of (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 327.61 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-bromo-2-chlorophenyl)bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91244197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).