1-butylimidazole-4,5-dicarbonitrile

C9H10N4 — CID 15721930

IUPAC1-butylimidazole-4,5-dicarbonitrile
SMILESCCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H10N4/c1-2-3-4-13-7-12-8(5-10)9(13)6-11/h7H,2-4H2,1H3
InChIKeyOFFSQYWTNQVPPN-UHFFFAOYSA-N
MW174.21 g/mol
LogP1.43
Rot. Bonds3

About 1-butylimidazole-4,5-dicarbonitrile

1-butylimidazole-4,5-dicarbonitrile (PubChem CID 15721930) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 1-butylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-butylimidazole-4,5-dicarbonitrile
PubChem CID15721930
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name1-butylimidazole-4,5-dicarbonitrile
SMILESCCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C9H10N4/c1-2-3-4-13-7-12-8(5-10)9(13)6-11/h7H,2-4H2,1H3
InChIKeyOFFSQYWTNQVPPN-UHFFFAOYSA-N
XLogP1.43
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butylimidazole-4,5-dicarbonitrile?
The IUPAC name of 1-butylimidazole-4,5-dicarbonitrile (CID 15721930) is 1-butylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-butylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-butylimidazole-4,5-dicarbonitrile is CCCCn1cnc(C#N)c1C#N.
What is the InChIKey of 1-butylimidazole-4,5-dicarbonitrile?
The InChIKey is OFFSQYWTNQVPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c1-2-3-4-13-7-12-8(5-10)9(13)6-11/h7H,2-4H2,1H3.
What are the key properties of 1-butylimidazole-4,5-dicarbonitrile?
1-butylimidazole-4,5-dicarbonitrile has a molecular weight of 174.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 15721930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).