2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile

C9H15NO — CID 138979805

IUPAC2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile
SMILESCC(C)[C@@H]1CC[C@@H](CC#N)O1
InChIInChI=1S/C9H15NO/c1-7(2)9-4-3-8(11-9)5-6-10/h7-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyDPAIFEDZOCWKIK-IUCAKERBSA-N
MW153.22 g/mol
LogP2.10
Rot. Bonds2

About 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile

2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile (PubChem CID 138979805) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile
PubChem CID138979805
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile
SMILESCC(C)[C@@H]1CC[C@@H](CC#N)O1
InChIInChI=1S/C9H15NO/c1-7(2)9-4-3-8(11-9)5-6-10/h7-9H,3-5H2,1-2H3/t8-,9-/m0/s1
InChIKeyDPAIFEDZOCWKIK-IUCAKERBSA-N
XLogP2.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile (CID 138979805) is 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile is CC(C)[C@@H]1CC[C@@H](CC#N)O1.
What is the InChIKey of 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile?
The InChIKey is DPAIFEDZOCWKIK-IUCAKERBSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(2)9-4-3-8(11-9)5-6-10/h7-9H,3-5H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile?
2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile has a molecular weight of 153.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-propan-2-yloxolan-2-yl]acetonitrile is sourced from PubChem (CID 138979805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).