4-(2-azidoethyl)-1-bromo-2-chlorobenzene

C8H7BrClN3 — CID 151119459

IUPAC4-(2-azidoethyl)-1-bromo-2-chlorobenzene
SMILES[N-]=[N+]=NCCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H7BrClN3/c9-7-2-1-6(5-8(7)10)3-4-12-13-11/h1-2,5H,3-4H2
InChIKeyMRWLYPXYEPXXLD-UHFFFAOYSA-N
MW260.52 g/mol
LogP3.96
Rot. Bonds3

About 4-(2-azidoethyl)-1-bromo-2-chlorobenzene

4-(2-azidoethyl)-1-bromo-2-chlorobenzene (PubChem CID 151119459) has the molecular formula C8H7BrClN3 and a molecular weight of 260.52 g/mol. Its IUPAC name is 4-(2-azidoethyl)-1-bromo-2-chlorobenzene.

Molecular Properties

Compound Name4-(2-azidoethyl)-1-bromo-2-chlorobenzene
PubChem CID151119459
Molecular FormulaC8H7BrClN3
Molecular Weight260.52 g/mol
Exact Mass258.95
IUPAC Name4-(2-azidoethyl)-1-bromo-2-chlorobenzene
SMILES[N-]=[N+]=NCCc1ccc(Br)c(Cl)c1
InChIInChI=1S/C8H7BrClN3/c9-7-2-1-6(5-8(7)10)3-4-12-13-11/h1-2,5H,3-4H2
InChIKeyMRWLYPXYEPXXLD-UHFFFAOYSA-N
XLogP3.96
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 53.96
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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Related Compounds

4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
CID 170486314
1-(2-azidoethyl)-4-fluorobenzene
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(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
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4-(azidomethyl)-2-chlorophenol
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2-bromo-N-[(4-bromo-3-chlorophenyl)methyl]-5-methylaniline
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1-(2-azidoethyl)-2-chloro-4-fluorobenzene
CID 151122576
N-[(4-bromo-3-chlorophenyl)methyl]-N-ethylethanamine
CID 74889407
1-(4-azidobutyl)-4-bromobenzene
CID 151024491
[4-(2-azidoethyl)phenyl]-trifluoroboranuide
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1-(2-azidoethyl)-3-(methoxymethyl)benzene
CID 150431775
1-bromo-2-chloro-4-(ethylsulfanylmethyl)benzene
CID 117220623

Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethyl)-1-bromo-2-chlorobenzene?
The IUPAC name of 4-(2-azidoethyl)-1-bromo-2-chlorobenzene (CID 151119459) is 4-(2-azidoethyl)-1-bromo-2-chlorobenzene.
What is the SMILES notation for 4-(2-azidoethyl)-1-bromo-2-chlorobenzene?
The canonical SMILES for 4-(2-azidoethyl)-1-bromo-2-chlorobenzene is [N-]=[N+]=NCCc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-(2-azidoethyl)-1-bromo-2-chlorobenzene?
The InChIKey is MRWLYPXYEPXXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3/c9-7-2-1-6(5-8(7)10)3-4-12-13-11/h1-2,5H,3-4H2.
What are the key properties of 4-(2-azidoethyl)-1-bromo-2-chlorobenzene?
4-(2-azidoethyl)-1-bromo-2-chlorobenzene has a molecular weight of 260.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethyl)-1-bromo-2-chlorobenzene is sourced from PubChem (CID 151119459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).