3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole

C10H7N3O2 — CID 4961263

IUPAC3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(N=C=O)c2)no1
InChIInChI=1S/C10H7N3O2/c1-7-12-10(13-15-7)8-3-2-4-9(5-8)11-6-14/h2-5H,1H3
InChIKeyABQISPPNPKPCKF-UHFFFAOYSA-N
MW201.18 g/mol
LogP2.01
Rot. Bonds2

About 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole

3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole (PubChem CID 4961263) has the molecular formula C10H7N3O2 and a molecular weight of 201.18 g/mol. Its IUPAC name is 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole
PubChem CID4961263
Molecular FormulaC10H7N3O2
Molecular Weight201.18 g/mol
Exact Mass201.05
IUPAC Name3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2cccc(N=C=O)c2)no1
InChIInChI=1S/C10H7N3O2/c1-7-12-10(13-15-7)8-3-2-4-9(5-8)11-6-14/h2-5H,1H3
InChIKeyABQISPPNPKPCKF-UHFFFAOYSA-N
XLogP2.01
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

Phenylmethyloxadiazole
CID 98806
Sodium perchlorate hydrate
CID 270750
4-(5-Tert-butyl-1,2,4-oxadiazol-3-yl)aniline
CID 12056873
5-Ethenyl-3-phenyl-1,2,4-oxadiazole
CID 14373585
5-Methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59981871
3-Phenyl-5-(propan-2-yl)-1,2,4-oxadiazole
CID 12710734
3-(3-Nitrophenyl)-1,2,4-oxadiazole
CID 2774286
4-(5-Methyl-1,2,4-oxadiazol-3-yl)aniline
CID 18188176
5-(Chloromethyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 12569951
2-[3-(3-Nitrophenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 24878721
N1-[3-(1,2,4-oxadiazol-3-yl)phenyl]-2,2-dimethylpropanamide
CID 2739418
3-(3-Nitrophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 550571

Frequently Asked Questions

What is the IUPAC name of 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole (CID 4961263) is 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2cccc(N=C=O)c2)no1.
What is the InChIKey of 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole?
The InChIKey is ABQISPPNPKPCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c1-7-12-10(13-15-7)8-3-2-4-9(5-8)11-6-14/h2-5H,1H3.
What are the key properties of 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole?
3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole has a molecular weight of 201.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isocyanatophenyl)-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 4961263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).