4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile

C11H12N4O — CID 76764314

IUPAC4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile
SMILESC[C@H]1CN(/N=N/c2ccc(C#N)cc2)CO1
InChIInChI=1S/C11H12N4O/c1-9-7-15(8-16-9)14-13-11-4-2-10(6-12)3-5-11/h2-5,9H,7-8H2,1H3/b14-13+/t9-/m0/s1
InChIKeyABIWXEYFHGWAKY-IIAYEXGSSA-N
MW216.24 g/mol
LogP2.24
Rot. Bonds2

About 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile

4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile (PubChem CID 76764314) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile
PubChem CID76764314
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile
SMILESC[C@H]1CN(/N=N/c2ccc(C#N)cc2)CO1
InChIInChI=1S/C11H12N4O/c1-9-7-15(8-16-9)14-13-11-4-2-10(6-12)3-5-11/h2-5,9H,7-8H2,1H3/b14-13+/t9-/m0/s1
InChIKeyABIWXEYFHGWAKY-IIAYEXGSSA-N
XLogP2.24
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile?
The IUPAC name of 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile (CID 76764314) is 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile is C[C@H]1CN(/N=N/c2ccc(C#N)cc2)CO1.
What is the InChIKey of 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile?
The InChIKey is ABIWXEYFHGWAKY-IIAYEXGSSA-N. The full InChI is InChI=1S/C11H12N4O/c1-9-7-15(8-16-9)14-13-11-4-2-10(6-12)3-5-11/h2-5,9H,7-8H2,1H3/b14-13+/t9-/m0/s1.
What are the key properties of 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile?
4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-5-methyl-1,3-oxazolidin-3-yl]diazenyl]benzonitrile is sourced from PubChem (CID 76764314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).