3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C18H12N4O — CID 123450923

IUPAC3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILES[H]/N=C1\CCc2c1cccc2-c1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C18H12N4O/c19-10-11-3-1-4-12(9-11)18-21-17(22-23-18)15-6-2-5-14-13(15)7-8-16(14)20/h1-6,9,20H,7-8H2/b20-16+
InChIKeyRWCXXMIDTCONNG-CAPFRKAQSA-N
MW300.32 g/mol
LogP3.59
Rot. Bonds2

About 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 123450923) has the molecular formula C18H12N4O and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID123450923
Molecular FormulaC18H12N4O
Molecular Weight300.32 g/mol
Exact Mass300.10
IUPAC Name3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILES[H]/N=C1\CCc2c1cccc2-c1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C18H12N4O/c19-10-11-3-1-4-12(9-11)18-21-17(22-23-18)15-6-2-5-14-13(15)7-8-16(14)20/h1-6,9,20H,7-8H2/b20-16+
InChIKeyRWCXXMIDTCONNG-CAPFRKAQSA-N
XLogP3.59
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 123450923) is 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is [H]/N=C1\CCc2c1cccc2-c1noc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is RWCXXMIDTCONNG-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H12N4O/c19-10-11-3-1-4-12(9-11)18-21-17(22-23-18)15-6-2-5-14-13(15)7-8-16(14)20/h1-6,9,20H,7-8H2/b20-16+.
What are the key properties of 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 300.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-imino-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 123450923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).