2-(4-aminophenoxy)benzene-1,3-dicarbonitrile

C14H9N3O — CID 2805873

IUPAC2-(4-aminophenoxy)benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1Oc1ccc(N)cc1
InChIInChI=1S/C14H9N3O/c15-8-10-2-1-3-11(9-16)14(10)18-13-6-4-12(17)5-7-13/h1-7H,17H2
InChIKeyDBKGQNIJZACCGX-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.80
Rot. Bonds2

About 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile

2-(4-aminophenoxy)benzene-1,3-dicarbonitrile (PubChem CID 2805873) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-aminophenoxy)benzene-1,3-dicarbonitrile
PubChem CID2805873
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name2-(4-aminophenoxy)benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1Oc1ccc(N)cc1
InChIInChI=1S/C14H9N3O/c15-8-10-2-1-3-11(9-16)14(10)18-13-6-4-12(17)5-7-13/h1-7H,17H2
InChIKeyDBKGQNIJZACCGX-UHFFFAOYSA-N
XLogP2.80
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile (CID 2805873) is 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1Oc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile?
The InChIKey is DBKGQNIJZACCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c15-8-10-2-1-3-11(9-16)14(10)18-13-6-4-12(17)5-7-13/h1-7H,17H2.
What are the key properties of 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile?
2-(4-aminophenoxy)benzene-1,3-dicarbonitrile has a molecular weight of 235.25 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 2805873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).