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

C12H15N3O2 — CID 79128099

IUPAC3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESN#CC1(C(O)c2cncn2C2CC2)CCOC1
InChIInChI=1S/C12H15N3O2/c13-6-12(3-4-17-7-12)11(16)10-5-14-8-15(10)9-1-2-9/h5,8-9,11,16H,1-4,7H2
InChIKeyYPZOKUGMTNCKQR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.18
Rot. Bonds3

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

3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile (PubChem CID 79128099) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile
PubChem CID79128099
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile
SMILESN#CC1(C(O)c2cncn2C2CC2)CCOC1
InChIInChI=1S/C12H15N3O2/c13-6-12(3-4-17-7-12)11(16)10-5-14-8-15(10)9-1-2-9/h5,8-9,11,16H,1-4,7H2
InChIKeyYPZOKUGMTNCKQR-UHFFFAOYSA-N
XLogP1.18
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile?
The IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile (CID 79128099) is 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile.
What is the SMILES notation for 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile?
The canonical SMILES for 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile is N#CC1(C(O)c2cncn2C2CC2)CCOC1.
What is the InChIKey of 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile?
The InChIKey is YPZOKUGMTNCKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-6-12(3-4-17-7-12)11(16)10-5-14-8-15(10)9-1-2-9/h5,8-9,11,16H,1-4,7H2.
What are the key properties of 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile?
3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropylimidazol-4-yl)-hydroxymethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 79128099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).