4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile

C17H19NO2 — CID 10015907

IUPAC4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile
SMILESCC1(c2ccc(C#N)cc2)OC(=O)CC12CCCCC2
InChIInChI=1S/C17H19NO2/c1-16(14-7-5-13(12-18)6-8-14)17(11-15(19)20-16)9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3
InChIKeyHBCYFVQXUWSLME-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.67
Rot. Bonds1

About 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile

4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile (PubChem CID 10015907) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile
PubChem CID10015907
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile
SMILESCC1(c2ccc(C#N)cc2)OC(=O)CC12CCCCC2
InChIInChI=1S/C17H19NO2/c1-16(14-7-5-13(12-18)6-8-14)17(11-15(19)20-16)9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3
InChIKeyHBCYFVQXUWSLME-UHFFFAOYSA-N
XLogP3.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile?
The IUPAC name of 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile (CID 10015907) is 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile.
What is the SMILES notation for 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile?
The canonical SMILES for 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile is CC1(c2ccc(C#N)cc2)OC(=O)CC12CCCCC2.
What is the InChIKey of 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile?
The InChIKey is HBCYFVQXUWSLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-16(14-7-5-13(12-18)6-8-14)17(11-15(19)20-16)9-3-2-4-10-17/h5-8H,2-4,9-11H2,1H3.
What are the key properties of 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile?
4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile has a molecular weight of 269.34 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3-oxo-2-oxaspiro[4.5]decan-1-yl)benzonitrile is sourced from PubChem (CID 10015907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).