2-(azidomethyl)-1,3,5-trichlorobenzene

C7H4Cl3N3 — CID 151190650

IUPAC2-(azidomethyl)-1,3,5-trichlorobenzene
SMILES[N-]=[N+]=NCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H4Cl3N3/c8-4-1-6(9)5(3-12-13-11)7(10)2-4/h1-2H,3H2
InChIKeyNGGACUURUOOCMH-UHFFFAOYSA-N
MW236.49 g/mol
LogP4.46
Rot. Bonds2

About 2-(azidomethyl)-1,3,5-trichlorobenzene

2-(azidomethyl)-1,3,5-trichlorobenzene (PubChem CID 151190650) has the molecular formula C7H4Cl3N3 and a molecular weight of 236.49 g/mol. Its IUPAC name is 2-(azidomethyl)-1,3,5-trichlorobenzene.

Molecular Properties

Compound Name2-(azidomethyl)-1,3,5-trichlorobenzene
PubChem CID151190650
Molecular FormulaC7H4Cl3N3
Molecular Weight236.49 g/mol
Exact Mass234.95
IUPAC Name2-(azidomethyl)-1,3,5-trichlorobenzene
SMILES[N-]=[N+]=NCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H4Cl3N3/c8-4-1-6(9)5(3-12-13-11)7(10)2-4/h1-2H,3H2
InChIKeyNGGACUURUOOCMH-UHFFFAOYSA-N
XLogP4.46
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.49
LogP ≤ 54.46
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-(azidomethyl)-1,3,5-trichlorobenzene?
The IUPAC name of 2-(azidomethyl)-1,3,5-trichlorobenzene (CID 151190650) is 2-(azidomethyl)-1,3,5-trichlorobenzene.
What is the SMILES notation for 2-(azidomethyl)-1,3,5-trichlorobenzene?
The canonical SMILES for 2-(azidomethyl)-1,3,5-trichlorobenzene is [N-]=[N+]=NCc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-(azidomethyl)-1,3,5-trichlorobenzene?
The InChIKey is NGGACUURUOOCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3N3/c8-4-1-6(9)5(3-12-13-11)7(10)2-4/h1-2H,3H2.
What are the key properties of 2-(azidomethyl)-1,3,5-trichlorobenzene?
2-(azidomethyl)-1,3,5-trichlorobenzene has a molecular weight of 236.49 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-1,3,5-trichlorobenzene is sourced from PubChem (CID 151190650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).