3,4-dihydroxyoxane-2-carbonitrile;methanol

C7H13NO4 — CID 144963344

IUPAC3,4-dihydroxyoxane-2-carbonitrile;methanol
SMILESCO.N#CC1OCCC(O)C1O
InChIInChI=1S/C6H9NO3.CH4O/c7-3-5-6(9)4(8)1-2-10-5;1-2/h4-6,8-9H,1-2H2;2H,1H3
InChIKeyVOXJEELYAXOOFP-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.37
Rot. Bonds

About 3,4-dihydroxyoxane-2-carbonitrile;methanol

3,4-dihydroxyoxane-2-carbonitrile;methanol (PubChem CID 144963344) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 3,4-dihydroxyoxane-2-carbonitrile;methanol.

Molecular Properties

Compound Name3,4-dihydroxyoxane-2-carbonitrile;methanol
PubChem CID144963344
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name3,4-dihydroxyoxane-2-carbonitrile;methanol
SMILESCO.N#CC1OCCC(O)C1O
InChIInChI=1S/C6H9NO3.CH4O/c7-3-5-6(9)4(8)1-2-10-5;1-2/h4-6,8-9H,1-2H2;2H,1H3
InChIKeyVOXJEELYAXOOFP-UHFFFAOYSA-N
XLogP-1.37
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxyoxane-2-carbonitrile;methanol?
The IUPAC name of 3,4-dihydroxyoxane-2-carbonitrile;methanol (CID 144963344) is 3,4-dihydroxyoxane-2-carbonitrile;methanol.
What is the SMILES notation for 3,4-dihydroxyoxane-2-carbonitrile;methanol?
The canonical SMILES for 3,4-dihydroxyoxane-2-carbonitrile;methanol is CO.N#CC1OCCC(O)C1O.
What is the InChIKey of 3,4-dihydroxyoxane-2-carbonitrile;methanol?
The InChIKey is VOXJEELYAXOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.CH4O/c7-3-5-6(9)4(8)1-2-10-5;1-2/h4-6,8-9H,1-2H2;2H,1H3.
What are the key properties of 3,4-dihydroxyoxane-2-carbonitrile;methanol?
3,4-dihydroxyoxane-2-carbonitrile;methanol has a molecular weight of 175.18 g/mol, XLogP of -1.37, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxyoxane-2-carbonitrile;methanol is sourced from PubChem (CID 144963344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).