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

C16H20N2O — CID 134076519

IUPAC4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESCC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C16H20N2O/c1-13-10-16(19-12-13)6-8-18(9-7-16)15-4-2-14(11-17)3-5-15/h2-5,13H,6-10,12H2,1H3
InChIKeyZXALWGHJTIMDAR-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.95
Rot. Bonds1

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

4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (PubChem CID 134076519) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
PubChem CID134076519
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile
SMILESCC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1
InChIInChI=1S/C16H20N2O/c1-13-10-16(19-12-13)6-8-18(9-7-16)15-4-2-14(11-17)3-5-15/h2-5,13H,6-10,12H2,1H3
InChIKeyZXALWGHJTIMDAR-UHFFFAOYSA-N
XLogP2.95
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The IUPAC name of 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile (CID 134076519) is 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile.
What is the SMILES notation for 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The canonical SMILES for 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is CC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1.
What is the InChIKey of 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
The InChIKey is ZXALWGHJTIMDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-13-10-16(19-12-13)6-8-18(9-7-16)15-4-2-14(11-17)3-5-15/h2-5,13H,6-10,12H2,1H3.
What are the key properties of 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile?
4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1-oxa-8-azaspiro[4.5]decan-8-yl)benzonitrile is sourced from PubChem (CID 134076519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).