3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride

C12H8ClN3O2 — CID 59491870

IUPAC3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride
SMILESN#Cc1cccc(-c2noc(CCC(=O)Cl)n2)c1
InChIInChI=1S/C12H8ClN3O2/c13-10(17)4-5-11-15-12(16-18-11)9-3-1-2-8(6-9)7-14/h1-3,6H,4-5H2
InChIKeyWTHGZZUFADXTLP-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.31
Rot. Bonds4

About 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride

3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride (PubChem CID 59491870) has the molecular formula C12H8ClN3O2 and a molecular weight of 261.67 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride
PubChem CID59491870
Molecular FormulaC12H8ClN3O2
Molecular Weight261.67 g/mol
Exact Mass261.03
IUPAC Name3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride
SMILESN#Cc1cccc(-c2noc(CCC(=O)Cl)n2)c1
InChIInChI=1S/C12H8ClN3O2/c13-10(17)4-5-11-15-12(16-18-11)9-3-1-2-8(6-9)7-14/h1-3,6H,4-5H2
InChIKeyWTHGZZUFADXTLP-UHFFFAOYSA-N
XLogP2.31
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 59491889
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile
CID 156506824
methyl 3-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 22343201
3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 155109541
(4-cyanophenyl)methyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 8665874
3-[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 97057682
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
N-(3-cyanophenyl)-3-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propanamide
CID 33432417
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524717
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 100757399
3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100754453

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride?
The IUPAC name of 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride (CID 59491870) is 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride.
What is the SMILES notation for 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride?
The canonical SMILES for 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride is N#Cc1cccc(-c2noc(CCC(=O)Cl)n2)c1.
What is the InChIKey of 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride?
The InChIKey is WTHGZZUFADXTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2/c13-10(17)4-5-11-15-12(16-18-11)9-3-1-2-8(6-9)7-14/h1-3,6H,4-5H2.
What are the key properties of 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride?
3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride has a molecular weight of 261.67 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride is sourced from PubChem (CID 59491870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).