1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone

C12H19BrClNO — CID 71646498

IUPAC1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCC2(CCC(CBr)CC2)C1
InChIInChI=1S/C12H19BrClNO/c13-7-10-1-3-12(4-2-10)5-6-15(9-12)11(16)8-14/h10H,1-9H2
InChIKeyVPUKVTKZKJISNE-UHFFFAOYSA-N
MW308.65 g/mol
LogP3.03
Rot. Bonds2

About 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone

1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone (PubChem CID 71646498) has the molecular formula C12H19BrClNO and a molecular weight of 308.65 g/mol. Its IUPAC name is 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone
PubChem CID71646498
Molecular FormulaC12H19BrClNO
Molecular Weight308.65 g/mol
Exact Mass307.03
IUPAC Name1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCC2(CCC(CBr)CC2)C1
InChIInChI=1S/C12H19BrClNO/c13-7-10-1-3-12(4-2-10)5-6-15(9-12)11(16)8-14/h10H,1-9H2
InChIKeyVPUKVTKZKJISNE-UHFFFAOYSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.65
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloroacetyl)-2-azaspiro[4.5]decane-8-carboxylic acid
CID 71649547
1-[(5S,8S)-8-amino-2-azaspiro[4.4]nonan-2-yl]-2-chloroethanone
CID 97168789
1-(6-azaspiro[3.4]octan-6-yl)-2-chloroethanone
CID 130670155
(5S,8S)-2-(2-chloroacetyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
CID 97169116
2-amino-1-[8-(aminomethyl)-2-azaspiro[4.5]decan-2-yl]ethanone
CID 71649157
2-chloro-1-(7-hydroxy-2-azaspiro[3.5]nonan-2-yl)ethanone
CID 155378174
tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 172876279
8-(bromomethyl)-2-methyl-2-azaspiro[4.5]decane
CID 71647915
(2S)-2-amino-1-[(5S,8S)-8-(bromomethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129373046
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
1-(8-azaspiro[4.6]undecan-8-yl)-2-chloroethanone
CID 167588263
2-amino-1-[(5R,8R)-8-amino-2-azaspiro[4.4]nonan-2-yl]ethanone
CID 97168946

Frequently Asked Questions

What is the IUPAC name of 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone?
The IUPAC name of 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone (CID 71646498) is 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone.
What is the SMILES notation for 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone?
The canonical SMILES for 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone is O=C(CCl)N1CCC2(CCC(CBr)CC2)C1.
What is the InChIKey of 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone?
The InChIKey is VPUKVTKZKJISNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrClNO/c13-7-10-1-3-12(4-2-10)5-6-15(9-12)11(16)8-14/h10H,1-9H2.
What are the key properties of 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone?
1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone has a molecular weight of 308.65 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(bromomethyl)-2-azaspiro[4.5]decan-2-yl]-2-chloroethanone is sourced from PubChem (CID 71646498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).