1-but-3-enyl-1H-imidazol-1-ium formate

C8H12N2O2 — CID 67437679

IUPAC1-but-3-enyl-1H-imidazol-1-ium formate
SMILESC=CCC[NH+]1C=CN=C1.O=C[O-]
InChIInChI=1S/C7H10N2.CH2O2/c1-2-3-5-9-6-4-8-7-9;2-1-3/h2,4,6-7H,1,3,5H2;1H,(H,2,3)
InChIKeyQZFUHMPBWFGZSW-UHFFFAOYSA-N
MW168.20 g/mol
LogP-1.67
Rot. Bonds3

About 1-but-3-enyl-1H-imidazol-1-ium formate

1-but-3-enyl-1H-imidazol-1-ium formate (PubChem CID 67437679) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-but-3-enyl-1H-imidazol-1-ium formate.

Molecular Properties

Compound Name1-but-3-enyl-1H-imidazol-1-ium formate
PubChem CID67437679
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-but-3-enyl-1H-imidazol-1-ium formate
SMILESC=CCC[NH+]1C=CN=C1.O=C[O-]
InChIInChI=1S/C7H10N2.CH2O2/c1-2-3-5-9-6-4-8-7-9;2-1-3/h2,4,6-7H,1,3,5H2;1H,(H,2,3)
InChIKeyQZFUHMPBWFGZSW-UHFFFAOYSA-N
XLogP-1.67
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-1H-imidazol-1-ium formate?
The IUPAC name of 1-but-3-enyl-1H-imidazol-1-ium formate (CID 67437679) is 1-but-3-enyl-1H-imidazol-1-ium formate.
What is the SMILES notation for 1-but-3-enyl-1H-imidazol-1-ium formate?
The canonical SMILES for 1-but-3-enyl-1H-imidazol-1-ium formate is C=CCC[NH+]1C=CN=C1.O=C[O-].
What is the InChIKey of 1-but-3-enyl-1H-imidazol-1-ium formate?
The InChIKey is QZFUHMPBWFGZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.CH2O2/c1-2-3-5-9-6-4-8-7-9;2-1-3/h2,4,6-7H,1,3,5H2;1H,(H,2,3).
What are the key properties of 1-but-3-enyl-1H-imidazol-1-ium formate?
1-but-3-enyl-1H-imidazol-1-ium formate has a molecular weight of 168.20 g/mol, XLogP of -1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1H-imidazol-1-ium formate is sourced from PubChem (CID 67437679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).