but-3-enyl 1-methylimidazole-2-carboximidate

C9H13N3O — CID 167047156

IUPACbut-3-enyl 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OCCC=C)c1nccn1C
InChIInChI=1S/C9H13N3O/c1-3-4-7-13-8(10)9-11-5-6-12(9)2/h3,5-6,10H,1,4,7H2,2H3/b10-8-
InChIKeyIKZDWTBRQOROHM-NTMALXAHSA-N
MW179.22 g/mol
LogP1.34
Rot. Bonds4

About but-3-enyl 1-methylimidazole-2-carboximidate

but-3-enyl 1-methylimidazole-2-carboximidate (PubChem CID 167047156) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is but-3-enyl 1-methylimidazole-2-carboximidate.

Molecular Properties

Compound Namebut-3-enyl 1-methylimidazole-2-carboximidate
PubChem CID167047156
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Namebut-3-enyl 1-methylimidazole-2-carboximidate
SMILES[H]/N=C(\OCCC=C)c1nccn1C
InChIInChI=1S/C9H13N3O/c1-3-4-7-13-8(10)9-11-5-6-12(9)2/h3,5-6,10H,1,4,7H2,2H3/b10-8-
InChIKeyIKZDWTBRQOROHM-NTMALXAHSA-N
XLogP1.34
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 1-methylimidazole-2-carboximidate?
The IUPAC name of but-3-enyl 1-methylimidazole-2-carboximidate (CID 167047156) is but-3-enyl 1-methylimidazole-2-carboximidate.
What is the SMILES notation for but-3-enyl 1-methylimidazole-2-carboximidate?
The canonical SMILES for but-3-enyl 1-methylimidazole-2-carboximidate is [H]/N=C(\OCCC=C)c1nccn1C.
What is the InChIKey of but-3-enyl 1-methylimidazole-2-carboximidate?
The InChIKey is IKZDWTBRQOROHM-NTMALXAHSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-4-7-13-8(10)9-11-5-6-12(9)2/h3,5-6,10H,1,4,7H2,2H3/b10-8-.
What are the key properties of but-3-enyl 1-methylimidazole-2-carboximidate?
but-3-enyl 1-methylimidazole-2-carboximidate has a molecular weight of 179.22 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 1-methylimidazole-2-carboximidate is sourced from PubChem (CID 167047156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).