2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile

C12H19NO — CID 171409040

IUPAC2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile
SMILESC[C@]1(CC#N)CCOC2(CCCC2)C1
InChIInChI=1S/C12H19NO/c1-11(6-8-13)7-9-14-12(10-11)4-2-3-5-12/h2-7,9-10H2,1H3/t11-/m0/s1
InChIKeyFNQDGYZEULIJOW-NSHDSACASA-N
MW193.29 g/mol
LogP3.03
Rot. Bonds1

About 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile

2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile (PubChem CID 171409040) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile
PubChem CID171409040
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile
SMILESC[C@]1(CC#N)CCOC2(CCCC2)C1
InChIInChI=1S/C12H19NO/c1-11(6-8-13)7-9-14-12(10-11)4-2-3-5-12/h2-7,9-10H2,1H3/t11-/m0/s1
InChIKeyFNQDGYZEULIJOW-NSHDSACASA-N
XLogP3.03
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile?
The IUPAC name of 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile (CID 171409040) is 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile.
What is the SMILES notation for 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile?
The canonical SMILES for 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile is C[C@]1(CC#N)CCOC2(CCCC2)C1.
What is the InChIKey of 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile?
The InChIKey is FNQDGYZEULIJOW-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO/c1-11(6-8-13)7-9-14-12(10-11)4-2-3-5-12/h2-7,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile?
2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile has a molecular weight of 193.29 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-9-methyl-6-oxaspiro[4.5]decan-9-yl]acetonitrile is sourced from PubChem (CID 171409040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).