5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine

C9H6Cl3N3O — CID 106958967

IUPAC5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
SMILESClCc1nnc(Nc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C9H6Cl3N3O/c10-4-8-14-15-9(16-8)13-7-2-1-5(11)3-6(7)12/h1-3H,4H2,(H,13,15)
InChIKeyZGNQFBQMDTZMAF-UHFFFAOYSA-N
MW278.53 g/mol
LogP3.86
Rot. Bonds3

About 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine

5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958967) has the molecular formula C9H6Cl3N3O and a molecular weight of 278.53 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958967
Molecular FormulaC9H6Cl3N3O
Molecular Weight278.53 g/mol
Exact Mass276.96
IUPAC Name5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
SMILESClCc1nnc(Nc2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C9H6Cl3N3O/c10-4-8-14-15-9(16-8)13-7-2-1-5(11)3-6(7)12/h1-3H,4H2,(H,13,15)
InChIKeyZGNQFBQMDTZMAF-UHFFFAOYSA-N
XLogP3.86
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-chlorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956559
5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956485
N-(2,4-dichlorophenyl)-5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966444
N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106956428
5-(2-chloroethyl)-N-(2-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956442
N-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107632717
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106957569
N-(4-chloro-2-fluorophenyl)-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106959963
N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968579
N-(5-bromo-4-fluoro-2-methylphenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 107594506
5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106968953
N-(2-chloro-4-fluorophenyl)-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966927

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine (CID 106958967) is 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine is ClCc1nnc(Nc2ccc(Cl)cc2Cl)o1.
What is the InChIKey of 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is ZGNQFBQMDTZMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3N3O/c10-4-8-14-15-9(16-8)13-7-2-1-5(11)3-6(7)12/h1-3H,4H2,(H,13,15).
What are the key properties of 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 278.53 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).