2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone

C17H20BrN3O — CID 139212573

IUPAC2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone
SMILESC=CCCCCCc1cn(-c2ccc(C(=O)CBr)cc2)nn1
InChIInChI=1S/C17H20BrN3O/c1-2-3-4-5-6-7-15-13-21(20-19-15)16-10-8-14(9-11-16)17(22)12-18/h2,8-11,13H,1,3-7,12H2
InChIKeyINRDMXBFXGIYAX-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.13
Rot. Bonds9

About 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone

2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone (PubChem CID 139212573) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone
PubChem CID139212573
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone
SMILESC=CCCCCCc1cn(-c2ccc(C(=O)CBr)cc2)nn1
InChIInChI=1S/C17H20BrN3O/c1-2-3-4-5-6-7-15-13-21(20-19-15)16-10-8-14(9-11-16)17(22)12-18/h2,8-11,13H,1,3-7,12H2
InChIKeyINRDMXBFXGIYAX-UHFFFAOYSA-N
XLogP4.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone (CID 139212573) is 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone is C=CCCCCCc1cn(-c2ccc(C(=O)CBr)cc2)nn1.
What is the InChIKey of 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone?
The InChIKey is INRDMXBFXGIYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-2-3-4-5-6-7-15-13-21(20-19-15)16-10-8-14(9-11-16)17(22)12-18/h2,8-11,13H,1,3-7,12H2.
What are the key properties of 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone?
2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone has a molecular weight of 362.27 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(4-hept-6-enyltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 139212573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).