3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione

C15H14BrClO3 — CID 90240152

IUPAC3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCOc1cc(Br)cc(Cl)c1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C15H14BrClO3/c1-20-11-6-9(16)5-10(17)12(11)13-14(18)7-2-3-8(4-7)15(13)19/h5-8,13H,2-4H2,1H3
InChIKeyGNOGBBDQNDCZML-UHFFFAOYSA-N
MW357.63 g/mol
LogP3.76
Rot. Bonds2

About 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione

3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione (PubChem CID 90240152) has the molecular formula C15H14BrClO3 and a molecular weight of 357.63 g/mol. Its IUPAC name is 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione
PubChem CID90240152
Molecular FormulaC15H14BrClO3
Molecular Weight357.63 g/mol
Exact Mass355.98
IUPAC Name3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione
SMILESCOc1cc(Br)cc(Cl)c1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C15H14BrClO3/c1-20-11-6-9(16)5-10(17)12(11)13-14(18)7-2-3-8(4-7)15(13)19/h5-8,13H,2-4H2,1H3
InChIKeyGNOGBBDQNDCZML-UHFFFAOYSA-N
XLogP3.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione (CID 90240152) is 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione is COc1cc(Br)cc(Cl)c1C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is GNOGBBDQNDCZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO3/c1-20-11-6-9(16)5-10(17)12(11)13-14(18)7-2-3-8(4-7)15(13)19/h5-8,13H,2-4H2,1H3.
What are the key properties of 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione?
3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 357.63 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloro-6-methoxyphenyl)bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90240152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).