1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile

C8H8N4O2 — CID 3006677

IUPAC1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(COCCO)c1C#N
InChIInChI=1S/C8H8N4O2/c9-3-7-8(4-10)12(5-11-7)6-14-2-1-13/h5,13H,1-2,6H2
InChIKeyGZWGQLFMMCGHMP-UHFFFAOYSA-N
MW192.18 g/mol
LogP-0.41
Rot. Bonds4

About 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile

1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile (PubChem CID 3006677) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile
PubChem CID3006677
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(COCCO)c1C#N
InChIInChI=1S/C8H8N4O2/c9-3-7-8(4-10)12(5-11-7)6-14-2-1-13/h5,13H,1-2,6H2
InChIKeyGZWGQLFMMCGHMP-UHFFFAOYSA-N
XLogP-0.41
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile (CID 3006677) is 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(COCCO)c1C#N.
What is the InChIKey of 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is GZWGQLFMMCGHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c9-3-7-8(4-10)12(5-11-7)6-14-2-1-13/h5,13H,1-2,6H2.
What are the key properties of 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile?
1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 192.18 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethoxymethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 3006677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).