2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile

C15H17BrN2O2 — CID 107281588

IUPAC2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2COC3(CCNCC3)C2)cc1Br
InChIInChI=1S/C15H17BrN2O2/c16-14-7-12(2-1-11(14)9-17)20-13-8-15(19-10-13)3-5-18-6-4-15/h1-2,7,13,18H,3-6,8,10H2
InChIKeyZKJAAGXHIVZLFM-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.61
Rot. Bonds2

About 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile

2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile (PubChem CID 107281588) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile
PubChem CID107281588
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile
SMILESN#Cc1ccc(OC2COC3(CCNCC3)C2)cc1Br
InChIInChI=1S/C15H17BrN2O2/c16-14-7-12(2-1-11(14)9-17)20-13-8-15(19-10-13)3-5-18-6-4-15/h1-2,7,13,18H,3-6,8,10H2
InChIKeyZKJAAGXHIVZLFM-UHFFFAOYSA-N
XLogP2.61
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decane
CID 124938709
3-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile
CID 102930597
6-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)pyridine-3-carbonitrile
CID 102930474
3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane
CID 102930414
3-[(5-bromo-3-methyl-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decane
CID 102930435
3-[(4-methoxyphenyl)methoxy]-1-oxa-8-azaspiro[4.5]decane
CID 102930200
5,6-dimethyl-3-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)pyridazine-4-carbonitrile
CID 102930669
3-[(3-bromo-4-fluorophenyl)methoxy]-1-oxa-8-azaspiro[4.5]decane
CID 102930076
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]-1-oxa-8-azaspiro[4.5]decane
CID 102930602
(3R,5R)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97486909
4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride
CID 162513454
2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile
CID 102724034

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile?
The IUPAC name of 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile (CID 107281588) is 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile.
What is the SMILES notation for 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile?
The canonical SMILES for 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile is N#Cc1ccc(OC2COC3(CCNCC3)C2)cc1Br.
What is the InChIKey of 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile?
The InChIKey is ZKJAAGXHIVZLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-14-7-12(2-1-11(14)9-17)20-13-8-15(19-10-13)3-5-18-6-4-15/h1-2,7,13,18H,3-6,8,10H2.
What are the key properties of 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile?
2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile has a molecular weight of 337.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile is sourced from PubChem (CID 107281588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).