4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile

C16H21N3O — CID 97491858

IUPAC4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile
SMILESCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C16H21N3O/c1-18-10-11-20-13-16(18)6-8-19(9-7-16)15-4-2-14(12-17)3-5-15/h2-5H,6-11,13H2,1H3
InChIKeyWOHQCMABHPUXMD-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.86
Rot. Bonds1

About 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile

4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile (PubChem CID 97491858) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile
PubChem CID97491858
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile
SMILESCN1CCOCC12CCN(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C16H21N3O/c1-18-10-11-20-13-16(18)6-8-19(9-7-16)15-4-2-14(12-17)3-5-15/h2-5H,6-11,13H2,1H3
InChIKeyWOHQCMABHPUXMD-UHFFFAOYSA-N
XLogP1.86
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile?
The IUPAC name of 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile (CID 97491858) is 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile.
What is the SMILES notation for 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile?
The canonical SMILES for 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile is CN1CCOCC12CCN(c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile?
The InChIKey is WOHQCMABHPUXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-18-10-11-20-13-16(18)6-8-19(9-7-16)15-4-2-14(12-17)3-5-15/h2-5H,6-11,13H2,1H3.
What are the key properties of 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile?
4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile has a molecular weight of 271.36 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)benzonitrile is sourced from PubChem (CID 97491858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).