2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene

C10H9BrFN3 — CID 169462858

IUPAC2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C=CCN=[N+]=[N-])c1Br
InChIInChI=1S/C10H9BrFN3/c1-7-4-5-9(12)8(10(7)11)3-2-6-14-15-13/h2-5H,6H2,1H3
InChIKeyYORYHOOVHARKOX-UHFFFAOYSA-N
MW270.11 g/mol
LogP4.22
Rot. Bonds3

About 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene

2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene (PubChem CID 169462858) has the molecular formula C10H9BrFN3 and a molecular weight of 270.11 g/mol. Its IUPAC name is 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene
PubChem CID169462858
Molecular FormulaC10H9BrFN3
Molecular Weight270.11 g/mol
Exact Mass269.00
IUPAC Name2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C=CCN=[N+]=[N-])c1Br
InChIInChI=1S/C10H9BrFN3/c1-7-4-5-9(12)8(10(7)11)3-2-6-14-15-13/h2-5H,6H2,1H3
InChIKeyYORYHOOVHARKOX-UHFFFAOYSA-N
XLogP4.22
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene?
The IUPAC name of 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene (CID 169462858) is 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene?
The canonical SMILES for 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene is Cc1ccc(F)c(C=CCN=[N+]=[N-])c1Br.
What is the InChIKey of 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene?
The InChIKey is YORYHOOVHARKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3/c1-7-4-5-9(12)8(10(7)11)3-2-6-14-15-13/h2-5H,6H2,1H3.
What are the key properties of 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene?
2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene has a molecular weight of 270.11 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidoprop-1-enyl)-3-bromo-1-fluoro-4-methylbenzene is sourced from PubChem (CID 169462858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).