(2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile

C7H11NO2 — CID 130992933

IUPAC(2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile
SMILESN#C[C@@H]1CCC[C@@H](CO)O1
InChIInChI=1S/C7H11NO2/c8-4-6-2-1-3-7(5-9)10-6/h6-7,9H,1-3,5H2/t6-,7-/m0/s1
InChIKeyZYTUTFSOHAIGPC-BQBZGAKWSA-N
MW141.17 g/mol
LogP0.44
Rot. Bonds1

About (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile

(2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile (PubChem CID 130992933) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile.

Molecular Properties

Compound Name(2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile
PubChem CID130992933
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile
SMILESN#C[C@@H]1CCC[C@@H](CO)O1
InChIInChI=1S/C7H11NO2/c8-4-6-2-1-3-7(5-9)10-6/h6-7,9H,1-3,5H2/t6-,7-/m0/s1
InChIKeyZYTUTFSOHAIGPC-BQBZGAKWSA-N
XLogP0.44
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile?
The IUPAC name of (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile (CID 130992933) is (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile.
What is the SMILES notation for (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile?
The canonical SMILES for (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile is N#C[C@@H]1CCC[C@@H](CO)O1.
What is the InChIKey of (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile?
The InChIKey is ZYTUTFSOHAIGPC-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H11NO2/c8-4-6-2-1-3-7(5-9)10-6/h6-7,9H,1-3,5H2/t6-,7-/m0/s1.
What are the key properties of (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile?
(2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile has a molecular weight of 141.17 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(hydroxymethyl)oxane-2-carbonitrile is sourced from PubChem (CID 130992933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).