2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile

C15H12N8O2 — CID 102461510

IUPAC2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(OCCCOc2nc(C#N)c(C#N)n2C)nc(C#N)c1C#N
InChIInChI=1S/C15H12N8O2/c1-22-12(8-18)10(6-16)20-14(22)24-4-3-5-25-15-21-11(7-17)13(9-19)23(15)2/h3-5H2,1-2H3
InChIKeyYLCNBQJXGHNSNQ-UHFFFAOYSA-N
MW336.32 g/mol
LogP0.49
Rot. Bonds6

About 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile

2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile (PubChem CID 102461510) has the molecular formula C15H12N8O2 and a molecular weight of 336.32 g/mol. Its IUPAC name is 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile
PubChem CID102461510
Molecular FormulaC15H12N8O2
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile
SMILESCn1c(OCCCOc2nc(C#N)c(C#N)n2C)nc(C#N)c1C#N
InChIInChI=1S/C15H12N8O2/c1-22-12(8-18)10(6-16)20-14(22)24-4-3-5-25-15-21-11(7-17)13(9-19)23(15)2/h3-5H2,1-2H3
InChIKeyYLCNBQJXGHNSNQ-UHFFFAOYSA-N
XLogP0.49
TPSA149.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile (CID 102461510) is 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile is Cn1c(OCCCOc2nc(C#N)c(C#N)n2C)nc(C#N)c1C#N.
What is the InChIKey of 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile?
The InChIKey is YLCNBQJXGHNSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N8O2/c1-22-12(8-18)10(6-16)20-14(22)24-4-3-5-25-15-21-11(7-17)13(9-19)23(15)2/h3-5H2,1-2H3.
What are the key properties of 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile?
2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile has a molecular weight of 336.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dicyano-1-methylimidazol-2-yl)oxypropoxy]-1-methylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 102461510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).