3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane

C16H21BrClNO — CID 82779509

IUPAC3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane
SMILESCC1CCC2(CC1)COC(c1ccc(Br)cc1Cl)CN2
InChIInChI=1S/C16H21BrClNO/c1-11-4-6-16(7-5-11)10-20-15(9-19-16)13-3-2-12(17)8-14(13)18/h2-3,8,11,15,19H,4-7,9-10H2,1H3
InChIKeyTXUKLFLYILPROD-UHFFFAOYSA-N
MW358.71 g/mol
LogP4.71
Rot. Bonds1

About 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane

3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane (PubChem CID 82779509) has the molecular formula C16H21BrClNO and a molecular weight of 358.71 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane
PubChem CID82779509
Molecular FormulaC16H21BrClNO
Molecular Weight358.71 g/mol
Exact Mass357.05
IUPAC Name3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane
SMILESCC1CCC2(CC1)COC(c1ccc(Br)cc1Cl)CN2
InChIInChI=1S/C16H21BrClNO/c1-11-4-6-16(7-5-11)10-20-15(9-19-16)13-3-2-12(17)8-14(13)18/h2-3,8,11,15,19H,4-7,9-10H2,1H3
InChIKeyTXUKLFLYILPROD-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.71
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane (CID 82779509) is 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane is CC1CCC2(CC1)COC(c1ccc(Br)cc1Cl)CN2.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane?
The InChIKey is TXUKLFLYILPROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO/c1-11-4-6-16(7-5-11)10-20-15(9-19-16)13-3-2-12(17)8-14(13)18/h2-3,8,11,15,19H,4-7,9-10H2,1H3.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane?
3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane has a molecular weight of 358.71 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane is sourced from PubChem (CID 82779509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).