2-butyl-1H-imidazole-4,5-dicarbonitrile

C9H10N4 — CID 5260591

IUPAC2-butyl-1H-imidazole-4,5-dicarbonitrile
SMILESCCCCc1nc(C#N)c(C#N)[nH]1
InChIInChI=1S/C9H10N4/c1-2-3-4-9-12-7(5-10)8(6-11)13-9/h2-4H2,1H3,(H,12,13)
InChIKeyOUWKJJQNRUVCPN-UHFFFAOYSA-N
MW174.21 g/mol
LogP1.50
Rot. Bonds3

About 2-butyl-1H-imidazole-4,5-dicarbonitrile

2-butyl-1H-imidazole-4,5-dicarbonitrile (PubChem CID 5260591) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 2-butyl-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-butyl-1H-imidazole-4,5-dicarbonitrile
PubChem CID5260591
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name2-butyl-1H-imidazole-4,5-dicarbonitrile
SMILESCCCCc1nc(C#N)c(C#N)[nH]1
InChIInChI=1S/C9H10N4/c1-2-3-4-9-12-7(5-10)8(6-11)13-9/h2-4H2,1H3,(H,12,13)
InChIKeyOUWKJJQNRUVCPN-UHFFFAOYSA-N
XLogP1.50
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-butyl-1H-imidazole-4,5-dicarbonitrile (CID 5260591) is 2-butyl-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-butyl-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-butyl-1H-imidazole-4,5-dicarbonitrile is CCCCc1nc(C#N)c(C#N)[nH]1.
What is the InChIKey of 2-butyl-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is OUWKJJQNRUVCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-2-3-4-9-12-7(5-10)8(6-11)13-9/h2-4H2,1H3,(H,12,13).
What are the key properties of 2-butyl-1H-imidazole-4,5-dicarbonitrile?
2-butyl-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 174.21 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 5260591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).