buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate

C12H17BrN2O2 — CID 170977740

IUPACbuta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate
SMILESC=CC=C.CCOC(=O)c1nc(C)n(C)c1Br
InChIInChI=1S/C8H11BrN2O2.C4H6/c1-4-13-8(12)6-7(9)11(3)5(2)10-6;1-3-4-2/h4H2,1-3H3;3-4H,1-2H2
InChIKeyDUDUJHMSDNMCRC-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.03
Rot. Bonds3

About buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate

buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate (PubChem CID 170977740) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Namebuta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate
PubChem CID170977740
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Namebuta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate
SMILESC=CC=C.CCOC(=O)c1nc(C)n(C)c1Br
InChIInChI=1S/C8H11BrN2O2.C4H6/c1-4-13-8(12)6-7(9)11(3)5(2)10-6;1-3-4-2/h4H2,1-3H3;3-4H,1-2H2
InChIKeyDUDUJHMSDNMCRC-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate?
The IUPAC name of buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate (CID 170977740) is buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate.
What is the SMILES notation for buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate?
The canonical SMILES for buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate is C=CC=C.CCOC(=O)c1nc(C)n(C)c1Br.
What is the InChIKey of buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate?
The InChIKey is DUDUJHMSDNMCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2.C4H6/c1-4-13-8(12)6-7(9)11(3)5(2)10-6;1-3-4-2/h4H2,1-3H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate?
buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate has a molecular weight of 301.18 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 170977740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).