1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile

C12H14N4O — CID 112595593

IUPAC1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCC2CCCO2)c1C#N
InChIInChI=1S/C12H14N4O/c13-7-11-12(8-14)16(9-15-11)5-1-3-10-4-2-6-17-10/h9-10H,1-6H2
InChIKeyYHXDVIRQBASRQD-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.59
Rot. Bonds4

About 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile

1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595593) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile
PubChem CID112595593
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CCCC2CCCO2)c1C#N
InChIInChI=1S/C12H14N4O/c13-7-11-12(8-14)16(9-15-11)5-1-3-10-4-2-6-17-10/h9-10H,1-6H2
InChIKeyYHXDVIRQBASRQD-UHFFFAOYSA-N
XLogP1.59
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile (CID 112595593) is 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(CCCC2CCCO2)c1C#N.
What is the InChIKey of 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile?
The InChIKey is YHXDVIRQBASRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-7-11-12(8-14)16(9-15-11)5-1-3-10-4-2-6-17-10/h9-10H,1-6H2.
What are the key properties of 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile?
1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxolan-2-yl)propyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).