1-ethynylimidazole;formic acid

C6H6N2O2 — CID 175080366

IUPAC1-ethynylimidazole;formic acid
SMILESC#Cn1ccnc1.O=CO
InChIInChI=1S/C5H4N2.CH2O2/c1-2-7-4-3-6-5-7;2-1-3/h1,3-5H;1H,(H,2,3)
InChIKeyGDEZITBYYNGIOY-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.02
Rot. Bonds

About 1-ethynylimidazole;formic acid

1-ethynylimidazole;formic acid (PubChem CID 175080366) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 1-ethynylimidazole;formic acid.

Molecular Properties

Compound Name1-ethynylimidazole;formic acid
PubChem CID175080366
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name1-ethynylimidazole;formic acid
SMILESC#Cn1ccnc1.O=CO
InChIInChI=1S/C5H4N2.CH2O2/c1-2-7-4-3-6-5-7;2-1-3/h1,3-5H;1H,(H,2,3)
InChIKeyGDEZITBYYNGIOY-UHFFFAOYSA-N
XLogP0.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enylimidazole;formic acid
CID 173073121
imidazole-1-carbaldehyde
CID 11083832
cyclohexa-2,5-diene-1,4-dione;imidazole-1-carbonitrile
CID 174869788
formic acid;1-octan-2-ylimidazole
CID 175596795
tert-butyl formate;1-methylimidazole
CID 175607211
boric acid;1-but-3-en-2-ylimidazole
CID 174786632
2-imidazol-1-ylpropan-2-ol
CID 57110355
imidazol-1-yl pyrrolidine-1-carboxylate
CID 175327814
hydroxyformaldehyde
CID 11672690
Potassiumtri(1H-imidazol-1-yl)hydroborate
CID 23674403
imidazol-1-yl but-3-enoate
CID 174567712
imidazol-1-yloxymethanol
CID 155678354

Frequently Asked Questions

What is the IUPAC name of 1-ethynylimidazole;formic acid?
The IUPAC name of 1-ethynylimidazole;formic acid (CID 175080366) is 1-ethynylimidazole;formic acid.
What is the SMILES notation for 1-ethynylimidazole;formic acid?
The canonical SMILES for 1-ethynylimidazole;formic acid is C#Cn1ccnc1.O=CO.
What is the InChIKey of 1-ethynylimidazole;formic acid?
The InChIKey is GDEZITBYYNGIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2.CH2O2/c1-2-7-4-3-6-5-7;2-1-3/h1,3-5H;1H,(H,2,3).
What are the key properties of 1-ethynylimidazole;formic acid?
1-ethynylimidazole;formic acid has a molecular weight of 138.13 g/mol, XLogP of 0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynylimidazole;formic acid is sourced from PubChem (CID 175080366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).