2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile

C19H15ClN4O2 — CID 163943855

IUPAC2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile
SMILESC=C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H15ClN4O2/c1-2-16(25)17(22-14-9-8-13(11-21)15(20)10-14)19-24-23-18(26-19)12-6-4-3-5-7-12/h2-10,16-17,22,25H,1H2/t16-,17+/m0/s1
InChIKeyRTJRQBZIEFZDOA-DLBZAZTESA-N
MW366.81 g/mol
LogP3.96
Rot. Bonds6

About 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile

2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile (PubChem CID 163943855) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile
PubChem CID163943855
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Name2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile
SMILESC=C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C19H15ClN4O2/c1-2-16(25)17(22-14-9-8-13(11-21)15(20)10-14)19-24-23-18(26-19)12-6-4-3-5-7-12/h2-10,16-17,22,25H,1H2/t16-,17+/m0/s1
InChIKeyRTJRQBZIEFZDOA-DLBZAZTESA-N
XLogP3.96
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile (CID 163943855) is 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile is C=C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile?
The InChIKey is RTJRQBZIEFZDOA-DLBZAZTESA-N. The full InChI is InChI=1S/C19H15ClN4O2/c1-2-16(25)17(22-14-9-8-13(11-21)15(20)10-14)19-24-23-18(26-19)12-6-4-3-5-7-12/h2-10,16-17,22,25H,1H2/t16-,17+/m0/s1.
What are the key properties of 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile?
2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile has a molecular weight of 366.81 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1R,2S)-2-hydroxy-1-(5-phenyl-1,3,4-oxadiazol-2-yl)but-3-enyl]amino]benzonitrile is sourced from PubChem (CID 163943855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).