4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile

C14H15N3O — CID 117052705

IUPAC4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile
SMILESCn1ccnc1C(C)(C)Oc1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O/c1-14(2,13-16-8-9-17(13)3)18-12-6-4-11(10-15)5-7-12/h4-9H,1-3H3
InChIKeyZVDGQHWHNRRAQD-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.61
Rot. Bonds3

About 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile

4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile (PubChem CID 117052705) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile
PubChem CID117052705
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile
SMILESCn1ccnc1C(C)(C)Oc1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O/c1-14(2,13-16-8-9-17(13)3)18-12-6-4-11(10-15)5-7-12/h4-9H,1-3H3
InChIKeyZVDGQHWHNRRAQD-UHFFFAOYSA-N
XLogP2.61
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile?
The IUPAC name of 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile (CID 117052705) is 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile.
What is the SMILES notation for 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile?
The canonical SMILES for 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile is Cn1ccnc1C(C)(C)Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile?
The InChIKey is ZVDGQHWHNRRAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-14(2,13-16-8-9-17(13)3)18-12-6-4-11(10-15)5-7-12/h4-9H,1-3H3.
What are the key properties of 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile?
4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylimidazol-2-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 117052705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).