prop-2-enyl 1-methylimidazole-2-carboximidate

C8H11N3O — CID 167047168

IUPACprop-2-enyl 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC=C)c1nccn1C
InChIInChI=1S/C8H11N3O/c1-3-6-12-7(9)8-10-4-5-11(8)2/h3-5,9H,1,6H2,2H3/b9-7-
InChIKeyXOEZVYOFBQKFDC-CLFYSBASSA-N
MW165.20 g/mol
LogP0.95
Rot. Bonds3

About prop-2-enyl 1-methylimidazole-2-carboximidate

prop-2-enyl 1-methylimidazole-2-carboximidate (PubChem CID 167047168) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is prop-2-enyl 1-methylimidazole-2-carboximidate.

Molecular Properties

Compound Nameprop-2-enyl 1-methylimidazole-2-carboximidate
PubChem CID167047168
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Nameprop-2-enyl 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OCC=C)c1nccn1C
InChIInChI=1S/C8H11N3O/c1-3-6-12-7(9)8-10-4-5-11(8)2/h3-5,9H,1,6H2,2H3/b9-7-
InChIKeyXOEZVYOFBQKFDC-CLFYSBASSA-N
XLogP0.95
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

but-3-enyl 1-methylimidazole-2-carboximidate
CID 167047156
(2Z)-2-(1-methylimidazol-2-yl)penta-2,4-dien-1-amine
CID 177145905
2-[(E)-but-2-en-2-yl]-1-methylimidazole
CID 155007735
but-3-enyl 2-propan-2-yl-1,2,4-triazole-3-carboximidate
CID 167047185
prop-2-enyl 2-imino-2-(1-methylpyrrol-2-yl)acetate
CID 88734666
(3E)-1-(1-ethenylimidazol-2-yl)octa-3,7-dien-1-imine
CID 143815676
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
tris(bis(1-methylimidazol-2-yl)methanone);iron(2+);dichloride;hexahydrate
CID 139059297
4-[methyl-(1-methylimidazol-2-yl)amino]benzenecarboximidamide
CID 62969809
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 1-methylimidazole-2-carboximidate
CID 138515257
prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylimidazol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347913
4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404810

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-methylimidazole-2-carboximidate?
The IUPAC name of prop-2-enyl 1-methylimidazole-2-carboximidate (CID 167047168) is prop-2-enyl 1-methylimidazole-2-carboximidate.
What is the SMILES notation for prop-2-enyl 1-methylimidazole-2-carboximidate?
The canonical SMILES for prop-2-enyl 1-methylimidazole-2-carboximidate is [H]/N=C(\OCC=C)c1nccn1C.
What is the InChIKey of prop-2-enyl 1-methylimidazole-2-carboximidate?
The InChIKey is XOEZVYOFBQKFDC-CLFYSBASSA-N. The full InChI is InChI=1S/C8H11N3O/c1-3-6-12-7(9)8-10-4-5-11(8)2/h3-5,9H,1,6H2,2H3/b9-7-.
What are the key properties of prop-2-enyl 1-methylimidazole-2-carboximidate?
prop-2-enyl 1-methylimidazole-2-carboximidate has a molecular weight of 165.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-methylimidazole-2-carboximidate is sourced from PubChem (CID 167047168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).