3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile

C11H15N3O2 — CID 79127086

IUPAC3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESCCn1cncc1C(O)C1(C#N)CCOC1
InChIInChI=1S/C11H15N3O2/c1-2-14-8-13-5-9(14)10(15)11(6-12)3-4-16-7-11/h5,8,10,15H,2-4,7H2,1H3
InChIKeyUZSQYCQDWGXKOB-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.87
Rot. Bonds3

About 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile

3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile (PubChem CID 79127086) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile
PubChem CID79127086
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESCCn1cncc1C(O)C1(C#N)CCOC1
InChIInChI=1S/C11H15N3O2/c1-2-14-8-13-5-9(14)10(15)11(6-12)3-4-16-7-11/h5,8,10,15H,2-4,7H2,1H3
InChIKeyUZSQYCQDWGXKOB-UHFFFAOYSA-N
XLogP0.87
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile (CID 79127086) is 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile is CCn1cncc1C(O)C1(C#N)CCOC1.
What is the InChIKey of 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile?
The InChIKey is UZSQYCQDWGXKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-2-14-8-13-5-9(14)10(15)11(6-12)3-4-16-7-11/h5,8,10,15H,2-4,7H2,1H3.
What are the key properties of 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile?
3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 79127086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).