5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol

C14H9Cl6N3O — CID 158687565

IUPAC5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol
SMILESOCc1cc(Cl)c(Cl)c(Cl)c1.[N-]=[N+]=NCc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl3N3.C7H5Cl3O/c8-5-1-4(3-12-13-11)2-6(9)7(5)10;8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3H2;1-2,11H,3H2
InChIKeyIFXWOYAGMWOKIO-UHFFFAOYSA-N
MW447.96 g/mol
LogP7.60
Rot. Bonds3

About 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol

5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol (PubChem CID 158687565) has the molecular formula C14H9Cl6N3O and a molecular weight of 447.96 g/mol. Its IUPAC name is 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol.

Molecular Properties

Compound Name5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol
PubChem CID158687565
Molecular FormulaC14H9Cl6N3O
Molecular Weight447.96 g/mol
Exact Mass444.89
IUPAC Name5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol
SMILESOCc1cc(Cl)c(Cl)c(Cl)c1.[N-]=[N+]=NCc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C7H4Cl3N3.C7H5Cl3O/c8-5-1-4(3-12-13-11)2-6(9)7(5)10;8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3H2;1-2,11H,3H2
InChIKeyIFXWOYAGMWOKIO-UHFFFAOYSA-N
XLogP7.60
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(3,4,5-trichlorophenyl)methanol
CID 23424143
4-(azidomethyl)-2-chlorophenol
CID 150971628
1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene
CID 14407250
5-(azidomethyl)benzene-1,3-dicarbonyl chloride
CID 91250095
4-(azidomethyl)-2-chlorobenzonitrile
CID 130891214
2-(azidomethyl)-1,3,5-trichlorobenzene
CID 151190650
[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol
CID 170485156
1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene
CID 174562328
[3-azido-5-(hydroxymethyl)phenyl]methanol
CID 86006233
[3-chloro-5-(hydroxymethyl)phenyl]methanol
CID 23562355
2-[3-(azidomethyl)phenyl]ethanol
CID 117109153
1-(azidomethyl)-4-(chloromethyl)benzene
CID 102388598

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol?
The IUPAC name of 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol (CID 158687565) is 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol.
What is the SMILES notation for 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol?
The canonical SMILES for 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol is OCc1cc(Cl)c(Cl)c(Cl)c1.[N-]=[N+]=NCc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol?
The InChIKey is IFXWOYAGMWOKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3N3.C7H5Cl3O/c8-5-1-4(3-12-13-11)2-6(9)7(5)10;8-5-1-4(3-11)2-6(9)7(5)10/h1-2H,3H2;1-2,11H,3H2.
What are the key properties of 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol?
5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol has a molecular weight of 447.96 g/mol, XLogP of 7.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-1,2,3-trichlorobenzene;(3,4,5-trichlorophenyl)methanol is sourced from PubChem (CID 158687565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).