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

C10H12N4 — CID 66953159

IUPAC2-pentyl-1H-imidazole-4,5-dicarbonitrile
SMILESCCCCCc1nc(C#N)c(C#N)[nH]1
InChIInChI=1S/C10H12N4/c1-2-3-4-5-10-13-8(6-11)9(7-12)14-10/h2-5H2,1H3,(H,13,14)
InChIKeyLXLXXFXPBMQUIS-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.89
Rot. Bonds4

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

2-pentyl-1H-imidazole-4,5-dicarbonitrile (PubChem CID 66953159) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-pentyl-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-pentyl-1H-imidazole-4,5-dicarbonitrile
PubChem CID66953159
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name2-pentyl-1H-imidazole-4,5-dicarbonitrile
SMILESCCCCCc1nc(C#N)c(C#N)[nH]1
InChIInChI=1S/C10H12N4/c1-2-3-4-5-10-13-8(6-11)9(7-12)14-10/h2-5H2,1H3,(H,13,14)
InChIKeyLXLXXFXPBMQUIS-UHFFFAOYSA-N
XLogP1.89
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pentyl-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-pentyl-1H-imidazole-4,5-dicarbonitrile (CID 66953159) is 2-pentyl-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-pentyl-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-pentyl-1H-imidazole-4,5-dicarbonitrile is CCCCCc1nc(C#N)c(C#N)[nH]1.
What is the InChIKey of 2-pentyl-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is LXLXXFXPBMQUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-2-3-4-5-10-13-8(6-11)9(7-12)14-10/h2-5H2,1H3,(H,13,14).
What are the key properties of 2-pentyl-1H-imidazole-4,5-dicarbonitrile?
2-pentyl-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 66953159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).