2,5-dihydroxyoxane-2-carbonitrile

C6H9NO3 — CID 88726732

IUPAC2,5-dihydroxyoxane-2-carbonitrile
SMILESN#CC1(O)CCC(O)CO1
InChIInChI=1S/C6H9NO3/c7-4-6(9)2-1-5(8)3-10-6/h5,8-9H,1-3H2
InChIKeyHDPUHLNVFIFFLC-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.63
Rot. Bonds

About 2,5-dihydroxyoxane-2-carbonitrile

2,5-dihydroxyoxane-2-carbonitrile (PubChem CID 88726732) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 2,5-dihydroxyoxane-2-carbonitrile.

Molecular Properties

Compound Name2,5-dihydroxyoxane-2-carbonitrile
PubChem CID88726732
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name2,5-dihydroxyoxane-2-carbonitrile
SMILESN#CC1(O)CCC(O)CO1
InChIInChI=1S/C6H9NO3/c7-4-6(9)2-1-5(8)3-10-6/h5,8-9H,1-3H2
InChIKeyHDPUHLNVFIFFLC-UHFFFAOYSA-N
XLogP-0.63
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxyoxane-2-carbonitrile?
The IUPAC name of 2,5-dihydroxyoxane-2-carbonitrile (CID 88726732) is 2,5-dihydroxyoxane-2-carbonitrile.
What is the SMILES notation for 2,5-dihydroxyoxane-2-carbonitrile?
The canonical SMILES for 2,5-dihydroxyoxane-2-carbonitrile is N#CC1(O)CCC(O)CO1.
What is the InChIKey of 2,5-dihydroxyoxane-2-carbonitrile?
The InChIKey is HDPUHLNVFIFFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c7-4-6(9)2-1-5(8)3-10-6/h5,8-9H,1-3H2.
What are the key properties of 2,5-dihydroxyoxane-2-carbonitrile?
2,5-dihydroxyoxane-2-carbonitrile has a molecular weight of 143.14 g/mol, XLogP of -0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxyoxane-2-carbonitrile is sourced from PubChem (CID 88726732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).