1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile

C17H19NO2 — CID 578270

IUPAC1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile
SMILESCC1(c2ccccc2)OC(=O)C(C#N)C12CCCCC2
InChIInChI=1S/C17H19NO2/c1-16(13-8-4-2-5-9-13)17(10-6-3-7-11-17)14(12-18)15(19)20-16/h2,4-5,8-9,14H,3,6-7,10-11H2,1H3
InChIKeyIBWRSXPLRFQYDT-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.55
Rot. Bonds1

About 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile

1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile (PubChem CID 578270) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile
PubChem CID578270
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile
SMILESCC1(c2ccccc2)OC(=O)C(C#N)C12CCCCC2
InChIInChI=1S/C17H19NO2/c1-16(13-8-4-2-5-9-13)17(10-6-3-7-11-17)14(12-18)15(19)20-16/h2,4-5,8-9,14H,3,6-7,10-11H2,1H3
InChIKeyIBWRSXPLRFQYDT-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile?
The IUPAC name of 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile (CID 578270) is 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile?
The canonical SMILES for 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile is CC1(c2ccccc2)OC(=O)C(C#N)C12CCCCC2.
What is the InChIKey of 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile?
The InChIKey is IBWRSXPLRFQYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-16(13-8-4-2-5-9-13)17(10-6-3-7-11-17)14(12-18)15(19)20-16/h2,4-5,8-9,14H,3,6-7,10-11H2,1H3.
What are the key properties of 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile?
1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile has a molecular weight of 269.34 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxo-1-phenyl-2-oxaspiro[4.5]decane-4-carbonitrile is sourced from PubChem (CID 578270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).