2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile

C10H15NO3 — CID 125181007

IUPAC2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile
SMILESCC(C)(C#N)[C@H]1COCC12OCCO2
InChIInChI=1S/C10H15NO3/c1-9(2,6-11)8-5-12-7-10(8)13-3-4-14-10/h8H,3-5,7H2,1-2H3/t8-/m1/s1
InChIKeyOKGQZCNOTOUBQV-MRVPVSSYSA-N
MW197.23 g/mol
LogP0.93
Rot. Bonds1

About 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile

2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile (PubChem CID 125181007) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile
PubChem CID125181007
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile
SMILESCC(C)(C#N)[C@H]1COCC12OCCO2
InChIInChI=1S/C10H15NO3/c1-9(2,6-11)8-5-12-7-10(8)13-3-4-14-10/h8H,3-5,7H2,1-2H3/t8-/m1/s1
InChIKeyOKGQZCNOTOUBQV-MRVPVSSYSA-N
XLogP0.93
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propan-1-amine
CID 125181068
1-(2-methylprop-2-enyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
CID 122098822
2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile
CID 22723505
1-(3,4-dimethylphenyl)-2-[2-methyl-2-(1,4,7-trioxaspiro[4.4]nonan-9-yl)propyl]guanidine
CID 122098833
4-tert-butyl-3-methoxy-3-methyloxolane
CID 164933907
2-methyl-2-[(2R)-oxan-2-yl]propanenitrile
CID 124670962
6-(2-methylbutan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 122595932
5-tert-butyl-3,6-dioxabicyclo[3.2.1]octane
CID 167376330
1-(3-tert-butyloxetan-3-yl)cyclopropane-1-carbonitrile
CID 116874610
2-methyl-2-(oxan-4-yl)butanenitrile
CID 90137842
(1R)-1-[(6S)-1,4-dioxaspiro[4.5]decan-6-yl]-1-trimethylsilylethanol
CID 10083873
2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile
CID 113483525

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile (CID 125181007) is 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile is CC(C)(C#N)[C@H]1COCC12OCCO2.
What is the InChIKey of 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile?
The InChIKey is OKGQZCNOTOUBQV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-9(2,6-11)8-5-12-7-10(8)13-3-4-14-10/h8H,3-5,7H2,1-2H3/t8-/m1/s1.
What are the key properties of 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile?
2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile has a molecular weight of 197.23 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile is sourced from PubChem (CID 125181007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).