(2-azido-1-bromoethyl)benzene

C8H8BrN3 — CID 24972616

IUPAC(2-azido-1-bromoethyl)benzene
SMILES[N-]=[N+]=NCC(Br)c1ccccc1
InChIInChI=1S/C8H8BrN3/c9-8(6-11-12-10)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyVTQKHEGZAOXFGX-UHFFFAOYSA-N
MW226.08 g/mol
LogP3.43
Rot. Bonds3

About (2-azido-1-bromoethyl)benzene

(2-azido-1-bromoethyl)benzene (PubChem CID 24972616) has the molecular formula C8H8BrN3 and a molecular weight of 226.08 g/mol. Its IUPAC name is (2-azido-1-bromoethyl)benzene.

Molecular Properties

Compound Name(2-azido-1-bromoethyl)benzene
PubChem CID24972616
Molecular FormulaC8H8BrN3
Molecular Weight226.08 g/mol
Exact Mass224.99
IUPAC Name(2-azido-1-bromoethyl)benzene
SMILES[N-]=[N+]=NCC(Br)c1ccccc1
InChIInChI=1S/C8H8BrN3/c9-8(6-11-12-10)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyVTQKHEGZAOXFGX-UHFFFAOYSA-N
XLogP3.43
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Related Compounds

[(1R,2R)-3-azido-2-bromo-1-phenylpropyl] hydrogen sulfate
CID 101160638
[3-azido-2-(azidomethyl)propyl]benzene
CID 15477707
(1R)-2-azido-1-(4-phenylphenyl)ethanol
CID 83092866
(2-azido-1-phenylethyl)urea
CID 121416559
1-[(1R,2R)-3-azido-1-(methoxymethoxy)-1-phenylpropan-2-yl]-4-bromobenzene
CID 72546689
azidoethane;butan-2-ylbenzene
CID 161488287
(2S)-1-azido-3-phenylpropan-2-ol
CID 101111843
[(1S)-2-azido-1-phenylethoxy]-tert-butyl-dimethylsilane
CID 22867082
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533474
[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
3,4-diazidobutylbenzene
CID 151154204
2-azido-1-(2-bromophenyl)ethanol
CID 57429240

Frequently Asked Questions

What is the IUPAC name of (2-azido-1-bromoethyl)benzene?
The IUPAC name of (2-azido-1-bromoethyl)benzene (CID 24972616) is (2-azido-1-bromoethyl)benzene.
What is the SMILES notation for (2-azido-1-bromoethyl)benzene?
The canonical SMILES for (2-azido-1-bromoethyl)benzene is [N-]=[N+]=NCC(Br)c1ccccc1.
What is the InChIKey of (2-azido-1-bromoethyl)benzene?
The InChIKey is VTQKHEGZAOXFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3/c9-8(6-11-12-10)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of (2-azido-1-bromoethyl)benzene?
(2-azido-1-bromoethyl)benzene has a molecular weight of 226.08 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-1-bromoethyl)benzene is sourced from PubChem (CID 24972616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).