4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile

C19H16IN5O3 — CID 88901929

About 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile

4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile (PubChem CID 88901929) has the molecular formula C19H16IN5O3 and a molecular weight of 489.27 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
• PubChem CID: 88901929
• Molecular Formula: C19H16IN5O3
• Molecular Weight: 489.27 g/mol
• Exact Mass: 489.03
• IUPAC Name: 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile
• SMILES: Cc1c(N[C@@H](c2nnc(-c3ccc(N=O)cc3)o2)[C@H](C)O)ccc(C#N)c1I
• InChI: InChI=1S/C19H16IN5O3/c1-10-15(8-5-13(9-21)16(10)20)22-17(11(2)26)19-24-23-18(28-19)12-3-6-14(25-27)7-4-12/h3-8,11,17,22,26H,1-2H3/t11-,17+/m0/s1
• InChIKey: QXPWHRWJKWMGSE-APPDUMDISA-N
• XLogP: 4.45
• TPSA: 124.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.27
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile?

The IUPAC name of 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile (CID 88901929) is 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile.

What is the SMILES notation for 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile?

The canonical SMILES for 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile is Cc1c(N[C@@H](c2nnc(-c3ccc(N=O)cc3)o2)[C@H](C)O)ccc(C#N)c1I.

What is the InChIKey of 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile?

The InChIKey is QXPWHRWJKWMGSE-APPDUMDISA-N. The full InChI is InChI=1S/C19H16IN5O3/c1-10-15(8-5-13(9-21)16(10)20)22-17(11(2)26)19-24-23-18(28-19)12-3-6-14(25-27)7-4-12/h3-8,11,17,22,26H,1-2H3/t11-,17+/m0/s1.

What are the key properties of 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile?

4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile has a molecular weight of 489.27 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2S)-2-hydroxy-1-[5-(4-nitrosophenyl)-1,3,4-oxadiazol-2-yl]propyl]amino]-2-iodo-3-methylbenzonitrile is sourced from PubChem (CID 88901929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).