2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile

C9H11N3O — CID 79368302

IUPAC2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile
SMILESCn1cncc1C1OCCC1C#N
InChIInChI=1S/C9H11N3O/c1-12-6-11-5-8(12)9-7(4-10)2-3-13-9/h5-7,9H,2-3H2,1H3
InChIKeyXQNCWPBGEIJBTL-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.02
Rot. Bonds1

About 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile

2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile (PubChem CID 79368302) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile
PubChem CID79368302
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile
SMILESCn1cncc1C1OCCC1C#N
InChIInChI=1S/C9H11N3O/c1-12-6-11-5-8(12)9-7(4-10)2-3-13-9/h5-7,9H,2-3H2,1H3
InChIKeyXQNCWPBGEIJBTL-UHFFFAOYSA-N
XLogP1.02
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile?
The IUPAC name of 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile (CID 79368302) is 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile?
The canonical SMILES for 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile is Cn1cncc1C1OCCC1C#N.
What is the InChIKey of 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile?
The InChIKey is XQNCWPBGEIJBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-12-6-11-5-8(12)9-7(4-10)2-3-13-9/h5-7,9H,2-3H2,1H3.
What are the key properties of 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile?
2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 79368302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).