4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C6H9NO4 — CID 155663073

IUPAC4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1CC(O)(O)C(CO)O1
InChIInChI=1S/C6H9NO4/c7-2-4-1-6(9,10)5(3-8)11-4/h4-5,8-10H,1,3H2
InChIKeyXZAAAHYCFBQGDQ-UHFFFAOYSA-N
MW159.14 g/mol
LogP-1.66
Rot. Bonds1

About 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 155663073) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID155663073
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1CC(O)(O)C(CO)O1
InChIInChI=1S/C6H9NO4/c7-2-4-1-6(9,10)5(3-8)11-4/h4-5,8-10H,1,3H2
InChIKeyXZAAAHYCFBQGDQ-UHFFFAOYSA-N
XLogP-1.66
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ribofuranosyl cyanide
CID 54434302
2-Fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 141325481
3-Fluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 150825432
5-beta-d-Ribofuranosyl cyanide
CID 129871098
(2R,3S,5S)-3-hydroxy-2-(hydroxymethyl)-5-methyloxolane-2-carbonitrile
CID 134969734
Psicofuranosyl cyanide
CID 139291537
(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 16665047
(2S,3S,4S,5R)-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 131845917
2-Cyanotetrahydrofuran-5-methanol
CID 13952892
2-Hydroxy-2-(oxolan-2-yl)acetonitrile
CID 14452950
2-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetonitrile
CID 53717599
(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 57162930

Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 155663073) is 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is N#CC1CC(O)(O)C(CO)O1.
What is the InChIKey of 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is XZAAAHYCFBQGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c7-2-4-1-6(9,10)5(3-8)11-4/h4-5,8-10H,1,3H2.
What are the key properties of 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 159.14 g/mol, XLogP of -1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 155663073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).