2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine

C12H12N4O — CID 106402512

IUPAC2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1CCc1ncno1
InChIInChI=1S/C12H12N4O/c13-12-10-4-2-1-3-9(10)7-16(12)6-5-11-14-8-15-17-11/h1-4,8,13H,5-7H2/b13-12-
InChIKeyORRCUHRIWQKQTM-SEYXRHQNSA-N
MW228.26 g/mol
LogP1.45
Rot. Bonds3

About 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine

2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine (PubChem CID 106402512) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine
PubChem CID106402512
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1CCc1ncno1
InChIInChI=1S/C12H12N4O/c13-12-10-4-2-1-3-9(10)7-16(12)6-5-11-14-8-15-17-11/h1-4,8,13H,5-7H2/b13-12-
InChIKeyORRCUHRIWQKQTM-SEYXRHQNSA-N
XLogP1.45
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3H-isoindol-1-imine;hydrobromide
CID 118268275
2-octadecyl-3H-isoindol-1-imine
CID 118268270
2-(3-methoxypropyl)-3H-isoindol-1-imine
CID 2978825
2-(cyclopentylmethyl)-3H-isoindol-1-imine
CID 43371148
N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline
CID 43079589
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine
CID 62118103
3-imino-1H-isoindol-2-amine
CID 13380975
2-cyclohexyl-3H-isoindol-1-imine;hydrobromide
CID 118268286
2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-imine
CID 43200228
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide
CID 21203724
2-(3-imino-1H-isoindol-2-yl)phenol
CID 4006101
6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine
CID 55203061

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine?
The IUPAC name of 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine (CID 106402512) is 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine.
What is the SMILES notation for 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine?
The canonical SMILES for 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine is [H]/N=C1/c2ccccc2CN1CCc1ncno1.
What is the InChIKey of 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine?
The InChIKey is ORRCUHRIWQKQTM-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H12N4O/c13-12-10-4-2-1-3-9(10)7-16(12)6-5-11-14-8-15-17-11/h1-4,8,13H,5-7H2/b13-12-.
What are the key properties of 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine?
2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine has a molecular weight of 228.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine is sourced from PubChem (CID 106402512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).