3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

C18H14N4O — CID 58344796

IUPAC3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3cccc4c3CC[C@H]4N)no2)c1
InChIInChI=1S/C18H14N4O/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/h1-6,9,16H,7-8,20H2/t16-/m1/s1
InChIKeyHTRWOPUHUAKTSQ-MRXNPFEDSA-N
MW302.34 g/mol
LogP3.22
Rot. Bonds2

About 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 58344796) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID58344796
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3cccc4c3CC[C@H]4N)no2)c1
InChIInChI=1S/C18H14N4O/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/h1-6,9,16H,7-8,20H2/t16-/m1/s1
InChIKeyHTRWOPUHUAKTSQ-MRXNPFEDSA-N
XLogP3.22
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 58344796) is 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3cccc4c3CC[C@H]4N)no2)c1.
What is the InChIKey of 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is HTRWOPUHUAKTSQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14N4O/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/h1-6,9,16H,7-8,20H2/t16-/m1/s1.
What are the key properties of 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 302.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 58344796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).