benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole

C11H11Cl3N4O — CID 174659700

IUPACbenzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole
SMILESC=Cc1nnc(C(Cl)(Cl)Cl)o1.Nc1ccccc1N
InChIInChI=1S/C6H8N2.C5H3Cl3N2O/c7-5-3-1-2-4-6(5)8;1-2-3-9-10-4(11-3)5(6,7)8/h1-4H,7-8H2;2H,1H2
InChIKeyWAVLNCQDXVKOIX-UHFFFAOYSA-N
MW321.60 g/mol
LogP3.39
Rot. Bonds1

About benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole

benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole (PubChem CID 174659700) has the molecular formula C11H11Cl3N4O and a molecular weight of 321.60 g/mol. Its IUPAC name is benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Namebenzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole
PubChem CID174659700
Molecular FormulaC11H11Cl3N4O
Molecular Weight321.60 g/mol
Exact Mass320.00
IUPAC Namebenzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole
SMILESC=Cc1nnc(C(Cl)(Cl)Cl)o1.Nc1ccccc1N
InChIInChI=1S/C6H8N2.C5H3Cl3N2O/c7-5-3-1-2-4-6(5)8;1-2-3-9-10-4(11-3)5(6,7)8/h1-4H,7-8H2;2H,1H2
InChIKeyWAVLNCQDXVKOIX-UHFFFAOYSA-N
XLogP3.39
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole?
The IUPAC name of benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole (CID 174659700) is benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole?
The canonical SMILES for benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole is C=Cc1nnc(C(Cl)(Cl)Cl)o1.Nc1ccccc1N.
What is the InChIKey of benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole?
The InChIKey is WAVLNCQDXVKOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C5H3Cl3N2O/c7-5-3-1-2-4-6(5)8;1-2-3-9-10-4(11-3)5(6,7)8/h1-4H,7-8H2;2H,1H2.
What are the key properties of benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole?
benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole has a molecular weight of 321.60 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;2-ethenyl-5-(trichloromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 174659700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).