2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone

C16H20BrNO — CID 114279412

IUPAC2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone
SMILESO=C(CN1CCC2(CCCC2)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO/c17-14-5-3-13(4-6-14)15(19)11-18-10-9-16(12-18)7-1-2-8-16/h3-6H,1-2,7-12H2
InChIKeyFABRYXTZKRVCNY-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.90
Rot. Bonds3

About 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone

2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone (PubChem CID 114279412) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone
PubChem CID114279412
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone
SMILESO=C(CN1CCC2(CCCC2)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO/c17-14-5-3-13(4-6-14)15(19)11-18-10-9-16(12-18)7-1-2-8-16/h3-6H,1-2,7-12H2
InChIKeyFABRYXTZKRVCNY-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone (CID 114279412) is 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone is O=C(CN1CCC2(CCCC2)C1)c1ccc(Br)cc1.
What is the InChIKey of 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone?
The InChIKey is FABRYXTZKRVCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-14-5-3-13(4-6-14)15(19)11-18-10-9-16(12-18)7-1-2-8-16/h3-6H,1-2,7-12H2.
What are the key properties of 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone?
2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone has a molecular weight of 322.25 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azaspiro[4.4]nonan-2-yl)-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 114279412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).