(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone

C16H18BrClO2 — CID 115787814

IUPAC(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1cccc(Br)c1Cl)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H18BrClO2/c17-13-5-3-4-12(14(13)18)15(19)11-6-9-20-16(10-11)7-1-2-8-16/h3-5,11H,1-2,6-10H2
InChIKeyLVPLYNNBLDYQOX-UHFFFAOYSA-N
MW357.68 g/mol
LogP5.02
Rot. Bonds2

About (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone

(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone (PubChem CID 115787814) has the molecular formula C16H18BrClO2 and a molecular weight of 357.68 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
PubChem CID115787814
Molecular FormulaC16H18BrClO2
Molecular Weight357.68 g/mol
Exact Mass356.02
IUPAC Name(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1cccc(Br)c1Cl)C1CCOC2(CCCC2)C1
InChIInChI=1S/C16H18BrClO2/c17-13-5-3-4-12(14(13)18)15(19)11-6-9-20-16(10-11)7-1-2-8-16/h3-5,11H,1-2,6-10H2
InChIKeyLVPLYNNBLDYQOX-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.68
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone (CID 115787814) is (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone is O=C(c1cccc(Br)c1Cl)C1CCOC2(CCCC2)C1.
What is the InChIKey of (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is LVPLYNNBLDYQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClO2/c17-13-5-3-4-12(14(13)18)15(19)11-6-9-20-16(10-11)7-1-2-8-16/h3-5,11H,1-2,6-10H2.
What are the key properties of (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
(3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 357.68 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 115787814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).