tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate

C12H17BrN2O2 — CID 146336503

IUPACtert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate
SMILESC=CCCc1nc(Br)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O2/c1-5-6-7-10-14-9(13)8-15(10)11(16)17-12(2,3)4/h5,8H,1,6-7H2,2-4H3
InChIKeyQNYVFKMBOGRYLO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate

tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate (PubChem CID 146336503) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate
PubChem CID146336503
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Nametert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate
SMILESC=CCCc1nc(Br)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17BrN2O2/c1-5-6-7-10-14-9(13)8-15(10)11(16)17-12(2,3)4/h5,8H,1,6-7H2,2-4H3
InChIKeyQNYVFKMBOGRYLO-UHFFFAOYSA-N
XLogP3.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate (CID 146336503) is tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate is C=CCCc1nc(Br)cn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate?
The InChIKey is QNYVFKMBOGRYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-5-6-7-10-14-9(13)8-15(10)11(16)17-12(2,3)4/h5,8H,1,6-7H2,2-4H3.
What are the key properties of tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate?
tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate has a molecular weight of 301.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-but-3-enylimidazole-1-carboxylate is sourced from PubChem (CID 146336503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).