1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile

C11H14N4O — CID 75508781

IUPAC1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
SMILESCC(C)OCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C11H14N4O/c1-9(2)16-5-3-4-15-8-14-10(6-12)11(15)7-13/h8-9H,3-5H2,1-2H3
InChIKeyPYNJPSZMPTYRAH-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.44
Rot. Bonds5

About 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile

1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile (PubChem CID 75508781) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
PubChem CID75508781
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
SMILESCC(C)OCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C11H14N4O/c1-9(2)16-5-3-4-15-8-14-10(6-12)11(15)7-13/h8-9H,3-5H2,1-2H3
InChIKeyPYNJPSZMPTYRAH-UHFFFAOYSA-N
XLogP1.44
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile (CID 75508781) is 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile is CC(C)OCCCn1cnc(C#N)c1C#N.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is PYNJPSZMPTYRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-9(2)16-5-3-4-15-8-14-10(6-12)11(15)7-13/h8-9H,3-5H2,1-2H3.
What are the key properties of 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile?
1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 75508781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).