2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole

C10H6ClN3O — CID 88854660

IUPAC2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2nnc(CCl)o2)cc1
InChIInChI=1S/C10H6ClN3O/c1-12-8-4-2-7(3-5-8)10-14-13-9(6-11)15-10/h2-5H,6H2
InChIKeyMKFZELGDWDENDJ-UHFFFAOYSA-N
MW219.63 g/mol
LogP3.03
Rot. Bonds2

About 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole (PubChem CID 88854660) has the molecular formula C10H6ClN3O and a molecular weight of 219.63 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole
PubChem CID88854660
Molecular FormulaC10H6ClN3O
Molecular Weight219.63 g/mol
Exact Mass219.02
IUPAC Name2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2nnc(CCl)o2)cc1
InChIInChI=1S/C10H6ClN3O/c1-12-8-4-2-7(3-5-8)10-14-13-9(6-11)15-10/h2-5H,6H2
InChIKeyMKFZELGDWDENDJ-UHFFFAOYSA-N
XLogP3.03
TPSA43.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole (CID 88854660) is 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole is [C-]#[N+]c1ccc(-c2nnc(CCl)o2)cc1.
What is the InChIKey of 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole?
The InChIKey is MKFZELGDWDENDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O/c1-12-8-4-2-7(3-5-8)10-14-13-9(6-11)15-10/h2-5H,6H2.
What are the key properties of 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole has a molecular weight of 219.63 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(4-isocyanophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 88854660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).