4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile

C16H18N2O3 — CID 133479112

IUPAC4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCOC2(CCOC2)C1
InChIInChI=1S/C16H18N2O3/c1-12(19)14-3-2-13(9-17)8-15(14)18-5-7-21-16(10-18)4-6-20-11-16/h2-3,8H,4-7,10-11H2,1H3
InChIKeyLFEIOWODKJLUTC-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.76
Rot. Bonds2

About 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile

4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile (PubChem CID 133479112) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile
PubChem CID133479112
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCOC2(CCOC2)C1
InChIInChI=1S/C16H18N2O3/c1-12(19)14-3-2-13(9-17)8-15(14)18-5-7-21-16(10-18)4-6-20-11-16/h2-3,8H,4-7,10-11H2,1H3
InChIKeyLFEIOWODKJLUTC-UHFFFAOYSA-N
XLogP1.76
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile?
The IUPAC name of 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile (CID 133479112) is 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile.
What is the SMILES notation for 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile?
The canonical SMILES for 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCOC2(CCOC2)C1.
What is the InChIKey of 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile?
The InChIKey is LFEIOWODKJLUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(19)14-3-2-13(9-17)8-15(14)18-5-7-21-16(10-18)4-6-20-11-16/h2-3,8H,4-7,10-11H2,1H3.
What are the key properties of 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile?
4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile has a molecular weight of 286.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)benzonitrile is sourced from PubChem (CID 133479112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).