1-but-3-enylimidazole;formic acid

C8H12N2O2 — CID 173073121

IUPAC1-but-3-enylimidazole;formic acid
SMILESC=CCCn1ccnc1.O=CO
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
LogP1.16
Rot. Bonds3

About 1-but-3-enylimidazole;formic acid

1-but-3-enylimidazole;formic acid (PubChem CID 173073121) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-but-3-enylimidazole;formic acid.

Molecular Properties

Compound Name1-but-3-enylimidazole;formic acid
PubChem CID173073121
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1-but-3-enylimidazole;formic acid
SMILESC=CCCn1ccnc1.O=CO
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
XLogP1.16
TPSA55.12 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 ≤ 51.16
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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Related Compounds

1-(2-prop-2-enoxyethyl)imidazole
CID 141049243
phosphane;1-prop-2-enylimidazole
CID 174916196
(E)-5-imidazol-1-yl-2-methylpent-2-enoic acid
CID 18533799
2-imidazol-1-ylethanol
CID 159023310
1-ethenylimidazole;2-imidazol-1-ylethanol
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2-bromo-N-(2-imidazol-1-ylethyl)prop-2-en-1-amine
CID 61462752
(E)-3-(2-imidazol-1-ylethylamino)prop-2-enoic acid
CID 103247770
N-ethenyl-3-imidazol-1-ylpropan-1-amine
CID 143541256
2-imidazol-1-ylethylurea
CID 61061185
3-imidazol-1-ylpropanoyl chloride
CID 19872160
3-imidazol-1-ylpropanoic acid;hydrate
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(3-imidazol-1-ylpropylamino)methyl formate
CID 142974102

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enylimidazole;formic acid?
The IUPAC name of 1-but-3-enylimidazole;formic acid (CID 173073121) is 1-but-3-enylimidazole;formic acid.
What is the SMILES notation for 1-but-3-enylimidazole;formic acid?
The canonical SMILES for 1-but-3-enylimidazole;formic acid is C=CCCn1ccnc1.O=CO.
What is the InChIKey of 1-but-3-enylimidazole;formic acid?
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-enylimidazole;formic acid?
1-but-3-enylimidazole;formic acid has a molecular weight of 168.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylimidazole;formic acid is sourced from PubChem (CID 173073121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).