4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile

C12H11N3O2 — CID 107789252

IUPAC4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NC2COCC2O)cc1C#N
InChIInChI=1S/C12H11N3O2/c13-4-8-1-2-10(3-9(8)5-14)15-11-6-17-7-12(11)16/h1-3,11-12,15-16H,6-7H2
InChIKeyCALNBFAABHSOPM-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.60
Rot. Bonds2

About 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile

4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile (PubChem CID 107789252) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile
PubChem CID107789252
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NC2COCC2O)cc1C#N
InChIInChI=1S/C12H11N3O2/c13-4-8-1-2-10(3-9(8)5-14)15-11-6-17-7-12(11)16/h1-3,11-12,15-16H,6-7H2
InChIKeyCALNBFAABHSOPM-UHFFFAOYSA-N
XLogP0.60
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile (CID 107789252) is 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile is N#Cc1ccc(NC2COCC2O)cc1C#N.
What is the InChIKey of 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is CALNBFAABHSOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-4-8-1-2-10(3-9(8)5-14)15-11-6-17-7-12(11)16/h1-3,11-12,15-16H,6-7H2.
What are the key properties of 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile?
4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 229.24 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyoxolan-3-yl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107789252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).