1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene

C8H6Cl3N3 — CID 104853653

IUPAC1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene
SMILESC[C@@H](N=[N+]=[N-])c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl3N3/c1-4(13-14-12)5-2-3-6(9)8(11)7(5)10/h2-4H,1H3/t4-/m1/s1
InChIKeyDLIGKSIZUYBAGL-SCSAIBSYSA-N
MW250.52 g/mol
LogP5.02
Rot. Bonds2

About 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene

1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene (PubChem CID 104853653) has the molecular formula C8H6Cl3N3 and a molecular weight of 250.52 g/mol. Its IUPAC name is 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene.

Molecular Properties

Compound Name1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene
PubChem CID104853653
Molecular FormulaC8H6Cl3N3
Molecular Weight250.52 g/mol
Exact Mass248.96
IUPAC Name1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene
SMILESC[C@@H](N=[N+]=[N-])c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl3N3/c1-4(13-14-12)5-2-3-6(9)8(11)7(5)10/h2-4H,1H3/t4-/m1/s1
InChIKeyDLIGKSIZUYBAGL-SCSAIBSYSA-N
XLogP5.02
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.52
LogP ≤ 55.02
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene?
The IUPAC name of 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene (CID 104853653) is 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene.
What is the SMILES notation for 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene?
The canonical SMILES for 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene is C[C@@H](N=[N+]=[N-])c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene?
The InChIKey is DLIGKSIZUYBAGL-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H6Cl3N3/c1-4(13-14-12)5-2-3-6(9)8(11)7(5)10/h2-4H,1H3/t4-/m1/s1.
What are the key properties of 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene?
1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene has a molecular weight of 250.52 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-azidoethyl]-2,3,4-trichlorobenzene is sourced from PubChem (CID 104853653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).