5-pent-1-ynyl-1H-imidazole-4-carbonitrile

C9H9N3 — CID 139725891

IUPAC5-pent-1-ynyl-1H-imidazole-4-carbonitrile
SMILESCCCC#Cc1[nH]cnc1C#N
InChIInChI=1S/C9H9N3/c1-2-3-4-5-8-9(6-10)12-7-11-8/h7H,2-3H2,1H3,(H,11,12)
InChIKeyRQMHQGACOTWJGJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.43
Rot. Bonds1

About 5-pent-1-ynyl-1H-imidazole-4-carbonitrile

5-pent-1-ynyl-1H-imidazole-4-carbonitrile (PubChem CID 139725891) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 5-pent-1-ynyl-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-pent-1-ynyl-1H-imidazole-4-carbonitrile
PubChem CID139725891
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name5-pent-1-ynyl-1H-imidazole-4-carbonitrile
SMILESCCCC#Cc1[nH]cnc1C#N
InChIInChI=1S/C9H9N3/c1-2-3-4-5-8-9(6-10)12-7-11-8/h7H,2-3H2,1H3,(H,11,12)
InChIKeyRQMHQGACOTWJGJ-UHFFFAOYSA-N
XLogP1.43
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pent-1-ynyl-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-pent-1-ynyl-1H-imidazole-4-carbonitrile (CID 139725891) is 5-pent-1-ynyl-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-pent-1-ynyl-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-pent-1-ynyl-1H-imidazole-4-carbonitrile is CCCC#Cc1[nH]cnc1C#N.
What is the InChIKey of 5-pent-1-ynyl-1H-imidazole-4-carbonitrile?
The InChIKey is RQMHQGACOTWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-3-4-5-8-9(6-10)12-7-11-8/h7H,2-3H2,1H3,(H,11,12).
What are the key properties of 5-pent-1-ynyl-1H-imidazole-4-carbonitrile?
5-pent-1-ynyl-1H-imidazole-4-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pent-1-ynyl-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 139725891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).