1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide

C12H22BrN3O — CID 175485148

IUPAC1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide
SMILESBr.C=CC(N)=O.C=CN1C=CN(CCCC)C1
InChIInChI=1S/C9H16N2.C3H5NO.BrH/c1-3-5-6-11-8-7-10(4-2)9-11;1-2-3(4)5;/h4,7-8H,2-3,5-6,9H2,1H3;2H,1H2,(H2,4,5);1H
InChIKeyCLIBGZVSMCHEHB-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.21
Rot. Bonds5

About 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide

1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide (PubChem CID 175485148) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide.

Molecular Properties

Compound Name1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide
PubChem CID175485148
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide
SMILESBr.C=CC(N)=O.C=CN1C=CN(CCCC)C1
InChIInChI=1S/C9H16N2.C3H5NO.BrH/c1-3-5-6-11-8-7-10(4-2)9-11;1-2-3(4)5;/h4,7-8H,2-3,5-6,9H2,1H3;2H,1H2,(H2,4,5);1H
InChIKeyCLIBGZVSMCHEHB-UHFFFAOYSA-N
XLogP2.21
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide?
The IUPAC name of 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide (CID 175485148) is 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide.
What is the SMILES notation for 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide?
The canonical SMILES for 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide is Br.C=CC(N)=O.C=CN1C=CN(CCCC)C1.
What is the InChIKey of 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide?
The InChIKey is CLIBGZVSMCHEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C3H5NO.BrH/c1-3-5-6-11-8-7-10(4-2)9-11;1-2-3(4)5;/h4,7-8H,2-3,5-6,9H2,1H3;2H,1H2,(H2,4,5);1H.
What are the key properties of 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide?
1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide has a molecular weight of 304.23 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethenyl-2H-imidazole;prop-2-enamide;hydrobromide is sourced from PubChem (CID 175485148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).