2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile

C10H17NO2 — CID 134968966

IUPAC2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile
SMILESN#CC[C@H]1CC[C@H](CCCO)CO1
InChIInChI=1S/C10H17NO2/c11-6-5-10-4-3-9(8-13-10)2-1-7-12/h9-10,12H,1-5,7-8H2/t9-,10+/m0/s1
InChIKeyGEUQHPNCJZJQEM-VHSXEESVSA-N
MW183.25 g/mol
LogP1.47
Rot. Bonds4

About 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile

2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile (PubChem CID 134968966) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile
PubChem CID134968966
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile
SMILESN#CC[C@H]1CC[C@H](CCCO)CO1
InChIInChI=1S/C10H17NO2/c11-6-5-10-4-3-9(8-13-10)2-1-7-12/h9-10,12H,1-5,7-8H2/t9-,10+/m0/s1
InChIKeyGEUQHPNCJZJQEM-VHSXEESVSA-N
XLogP1.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile (CID 134968966) is 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile is N#CC[C@H]1CC[C@H](CCCO)CO1.
What is the InChIKey of 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile?
The InChIKey is GEUQHPNCJZJQEM-VHSXEESVSA-N. The full InChI is InChI=1S/C10H17NO2/c11-6-5-10-4-3-9(8-13-10)2-1-7-12/h9-10,12H,1-5,7-8H2/t9-,10+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile?
2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile has a molecular weight of 183.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-(3-hydroxypropyl)oxan-2-yl]acetonitrile is sourced from PubChem (CID 134968966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).