1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone

C18H24BrNO — CID 82954204

IUPAC1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H24BrNO/c1-14(21)16-6-5-15(19)13-17(16)20-11-9-18(10-12-20)7-3-2-4-8-18/h5-6,13H,2-4,7-12H2,1H3
InChIKeyQFBRSENDMVJIRY-UHFFFAOYSA-N
MW350.30 g/mol
LogP5.20
Rot. Bonds2

About 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone

1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone (PubChem CID 82954204) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
PubChem CID82954204
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H24BrNO/c1-14(21)16-6-5-15(19)13-17(16)20-11-9-18(10-12-20)7-3-2-4-8-18/h5-6,13H,2-4,7-12H2,1H3
InChIKeyQFBRSENDMVJIRY-UHFFFAOYSA-N
XLogP5.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone?
The IUPAC name of 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone (CID 82954204) is 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone.
What is the SMILES notation for 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone?
The canonical SMILES for 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone is CC(=O)c1ccc(Br)cc1N1CCC2(CCCCC2)CC1.
What is the InChIKey of 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone?
The InChIKey is QFBRSENDMVJIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-14(21)16-6-5-15(19)13-17(16)20-11-9-18(10-12-20)7-3-2-4-8-18/h5-6,13H,2-4,7-12H2,1H3.
What are the key properties of 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone?
1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone has a molecular weight of 350.30 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanone is sourced from PubChem (CID 82954204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).