4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile

C16H20N2O2 — CID 118744934

IUPAC4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESCOC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C16H20N2O2/c1-19-15-10-16(20-12-15)6-8-18(9-7-16)14-4-2-13(11-17)3-5-14/h2-5,15H,6-10,12H2,1H3
InChIKeyZUSZDTRKCDAXDV-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.33
Rot. Bonds2

About 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile

4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (PubChem CID 118744934) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
PubChem CID118744934
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESCOC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C16H20N2O2/c1-19-15-10-16(20-12-15)6-8-18(9-7-16)14-4-2-13(11-17)3-5-14/h2-5,15H,6-10,12H2,1H3
InChIKeyZUSZDTRKCDAXDV-UHFFFAOYSA-N
XLogP2.33
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The IUPAC name of 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (CID 118744934) is 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.
What is the SMILES notation for 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The canonical SMILES for 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The InChIKey is ZUSZDTRKCDAXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-19-15-10-16(20-12-15)6-8-18(9-7-16)14-4-2-13(11-17)3-5-14/h2-5,15H,6-10,12H2,1H3.
What are the key properties of 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is sourced from PubChem (CID 118744934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).