2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide

C16H11Cl5N4O2 — CID 159591813

IUPAC2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide
SMILESClCc1nnc(-c2ccc(Cl)c(Cl)c2)o1.NNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl3N2O.C7H6Cl2N2O/c10-4-8-13-14-9(15-8)5-1-2-6(11)7(12)3-5;8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,4H2;1-3H,10H2,(H,11,12)
InChIKeyMKIMQOLPDXCJAC-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.38
Rot. Bonds3

About 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide

2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide (PubChem CID 159591813) has the molecular formula C16H11Cl5N4O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide
PubChem CID159591813
Molecular FormulaC16H11Cl5N4O2
Molecular Weight468.56 g/mol
Exact Mass465.93
IUPAC Name2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide
SMILESClCc1nnc(-c2ccc(Cl)c(Cl)c2)o1.NNC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H5Cl3N2O.C7H6Cl2N2O/c10-4-8-13-14-9(15-8)5-1-2-6(11)7(12)3-5;8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,4H2;1-3H,10H2,(H,11,12)
InChIKeyMKIMQOLPDXCJAC-UHFFFAOYSA-N
XLogP5.38
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide?
The IUPAC name of 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide (CID 159591813) is 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide.
What is the SMILES notation for 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide?
The canonical SMILES for 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide is ClCc1nnc(-c2ccc(Cl)c(Cl)c2)o1.NNC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide?
The InChIKey is MKIMQOLPDXCJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N2O.C7H6Cl2N2O/c10-4-8-13-14-9(15-8)5-1-2-6(11)7(12)3-5;8-5-2-1-4(3-6(5)9)7(12)11-10/h1-3H,4H2;1-3H,10H2,(H,11,12).
What are the key properties of 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide?
2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide has a molecular weight of 468.56 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3,4-dichlorophenyl)-1,3,4-oxadiazole;3,4-dichlorobenzohydrazide is sourced from PubChem (CID 159591813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).