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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Related Compounds

2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
2-(2-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 39246914
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
2-(chloromethyl)-5-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1,3,4-oxadiazole
CID 176829073
4-[(E)-3-[4-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enyl]morpholine
CID 164673258
2,4-bis(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazine;2-(bromomethyl)-5-phenyl-1,3,4-oxadiazole;2-(4-isocyanophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 159250807
2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285
4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
CID 39355727
2-(chloromethyl)-5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazole
CID 81283796
2-(chloromethyl)-5-(furan-2-yl)-1,3,4-oxadiazole
CID 3689757
2-(chloromethyl)-5-(1H-pyrrol-2-yl)-1,3,4-oxadiazole
CID 135778970

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).