3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile

C9H13NO3 — CID 79129398

IUPAC3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile
SMILESN#CC1(C2(O)CCOC2)CCOC1
InChIInChI=1S/C9H13NO3/c10-5-8(1-3-12-6-8)9(11)2-4-13-7-9/h11H,1-4,6-7H2
InChIKeyURVQWZFZUFQWAY-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.07
Rot. Bonds1

About 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile

3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile (PubChem CID 79129398) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile
PubChem CID79129398
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile
SMILESN#CC1(C2(O)CCOC2)CCOC1
InChIInChI=1S/C9H13NO3/c10-5-8(1-3-12-6-8)9(11)2-4-13-7-9/h11H,1-4,6-7H2
InChIKeyURVQWZFZUFQWAY-UHFFFAOYSA-N
XLogP0.07
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile?
The IUPAC name of 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile (CID 79129398) is 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile is N#CC1(C2(O)CCOC2)CCOC1.
What is the InChIKey of 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile?
The InChIKey is URVQWZFZUFQWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c10-5-8(1-3-12-6-8)9(11)2-4-13-7-9/h11H,1-4,6-7H2.
What are the key properties of 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile?
3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile has a molecular weight of 183.21 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyoxolan-3-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 79129398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).