2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C17H8N6O2 — CID 168610712

IUPAC2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2nc3ncccc3o2)c(O)c1
InChIInChI=1S/C17H8N6O2/c18-7-10(8-19)13(9-20)22-11-3-4-12(14(24)6-11)17-23-16-15(25-17)2-1-5-21-16/h1-6,22,24H
InChIKeyLSIANCSHAUBFCL-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.83
Rot. Bonds3

About 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610712) has the molecular formula C17H8N6O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610712
Molecular FormulaC17H8N6O2
Molecular Weight328.29 g/mol
Exact Mass328.07
IUPAC Name2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(-c2nc3ncccc3o2)c(O)c1
InChIInChI=1S/C17H8N6O2/c18-7-10(8-19)13(9-20)22-11-3-4-12(14(24)6-11)17-23-16-15(25-17)2-1-5-21-16/h1-6,22,24H
InChIKeyLSIANCSHAUBFCL-UHFFFAOYSA-N
XLogP2.83
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168610712) is 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(-c2nc3ncccc3o2)c(O)c1.
What is the InChIKey of 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is LSIANCSHAUBFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N6O2/c18-7-10(8-19)13(9-20)22-11-3-4-12(14(24)6-11)17-23-16-15(25-17)2-1-5-21-16/h1-6,22,24H.
What are the key properties of 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 328.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).