ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate

C13H14ClN3O2 — CID 67070690

IUPACethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate
SMILES[H]/N=C(/CCc1nc(-c2cccc(Cl)c2)no1)OCC
InChIInChI=1S/C13H14ClN3O2/c1-2-18-11(15)6-7-12-16-13(17-19-12)9-4-3-5-10(14)8-9/h3-5,8,15H,2,6-7H2,1H3/b15-11-
InChIKeyAXVRSFBOFZFVOH-PTNGSMBKSA-N
MW279.73 g/mol
LogP3.34
Rot. Bonds5

About ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate

ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate (PubChem CID 67070690) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate.

Molecular Properties

Compound Nameethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate
PubChem CID67070690
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate
SMILES[H]/N=C(/CCc1nc(-c2cccc(Cl)c2)no1)OCC
InChIInChI=1S/C13H14ClN3O2/c1-2-18-11(15)6-7-12-16-13(17-19-12)9-4-3-5-10(14)8-9/h3-5,8,15H,2,6-7H2,1H3/b15-11-
InChIKeyAXVRSFBOFZFVOH-PTNGSMBKSA-N
XLogP3.34
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 100757399
6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43152107
3-(3-chlorophenyl)-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 9137901
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
ethyl 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-propylamino]acetate
CID 86854193
N-(3-chloro-2-methylphenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100757053
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 100757475
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
(2R)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 119326200
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 110330804
1-amino-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002577

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate?
The IUPAC name of ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate (CID 67070690) is ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate.
What is the SMILES notation for ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate?
The canonical SMILES for ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate is [H]/N=C(/CCc1nc(-c2cccc(Cl)c2)no1)OCC.
What is the InChIKey of ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate?
The InChIKey is AXVRSFBOFZFVOH-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-18-11(15)6-7-12-16-13(17-19-12)9-4-3-5-10(14)8-9/h3-5,8,15H,2,6-7H2,1H3/b15-11-.
What are the key properties of ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate?
ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate has a molecular weight of 279.73 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate is sourced from PubChem (CID 67070690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).