1-but-2-ynylimidazole

C7H8N2 — CID 45087073

IUPAC1-but-2-ynylimidazole
SMILESCC#CCn1ccnc1
InChIInChI=1S/C7H8N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,5H2,1H3
InChIKeyAXJBBMWLDKEDLA-UHFFFAOYSA-N
MW120.15 g/mol
LogP0.91
Rot. Bonds1

About 1-but-2-ynylimidazole

1-but-2-ynylimidazole (PubChem CID 45087073) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1-but-2-ynylimidazole.

Molecular Properties

Compound Name1-but-2-ynylimidazole
PubChem CID45087073
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name1-but-2-ynylimidazole
SMILESCC#CCn1ccnc1
InChIInChI=1S/C7H8N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,5H2,1H3
InChIKeyAXJBBMWLDKEDLA-UHFFFAOYSA-N
XLogP0.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 50.91
H-Bond Donors ≤ 50
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 1-but-2-ynylimidazole?
The IUPAC name of 1-but-2-ynylimidazole (CID 45087073) is 1-but-2-ynylimidazole.
What is the SMILES notation for 1-but-2-ynylimidazole?
The canonical SMILES for 1-but-2-ynylimidazole is CC#CCn1ccnc1.
What is the InChIKey of 1-but-2-ynylimidazole?
The InChIKey is AXJBBMWLDKEDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,5H2,1H3.
What are the key properties of 1-but-2-ynylimidazole?
1-but-2-ynylimidazole has a molecular weight of 120.15 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynylimidazole is sourced from PubChem (CID 45087073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).