2-(2,6-diaminophenoxy)benzonitrile

C13H11N3O — CID 163217042

IUPAC2-(2,6-diaminophenoxy)benzonitrile
SMILESN#Cc1ccccc1Oc1c(N)cccc1N
InChIInChI=1S/C13H11N3O/c14-8-9-4-1-2-7-12(9)17-13-10(15)5-3-6-11(13)16/h1-7H,15-16H2
InChIKeyUWRDRFZYFCMLQM-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.51
Rot. Bonds2

About 2-(2,6-diaminophenoxy)benzonitrile

2-(2,6-diaminophenoxy)benzonitrile (PubChem CID 163217042) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-(2,6-diaminophenoxy)benzonitrile.

Molecular Properties

Compound Name2-(2,6-diaminophenoxy)benzonitrile
PubChem CID163217042
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name2-(2,6-diaminophenoxy)benzonitrile
SMILESN#Cc1ccccc1Oc1c(N)cccc1N
InChIInChI=1S/C13H11N3O/c14-8-9-4-1-2-7-12(9)17-13-10(15)5-3-6-11(13)16/h1-7H,15-16H2
InChIKeyUWRDRFZYFCMLQM-UHFFFAOYSA-N
XLogP2.51
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-amino-2,3-difluorophenoxy)benzonitrile
CID 62533416
2-(2-cyanophenoxy)benzonitrile
CID 13435570
2-(2-amino-6-fluorophenoxy)-5-fluorobenzonitrile
CID 113458317
2-(2-amino-3-chlorophenoxy)benzonitrile
CID 104834949
2-(2-amino-5-methylphenoxy)benzonitrile
CID 43363961
2-aminobenzonitrile;methane
CID 175308873
2-aminobenzonitrile;hydroiodide
CID 68879264
3-(2-amino-6-fluorophenoxy)pyridine-4-carbonitrile
CID 113458316
2-(4-amino-3-methoxyphenoxy)benzonitrile
CID 63677591
2-[(6-hydrazinyl-2-pyridinyl)oxy]benzonitrile
CID 80918520
4-(2-aminophenoxy)-5-chlorobenzene-1,2-dicarbonitrile
CID 12978921
(2-cyanophenyl) hypoiodite
CID 154315791

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diaminophenoxy)benzonitrile?
The IUPAC name of 2-(2,6-diaminophenoxy)benzonitrile (CID 163217042) is 2-(2,6-diaminophenoxy)benzonitrile.
What is the SMILES notation for 2-(2,6-diaminophenoxy)benzonitrile?
The canonical SMILES for 2-(2,6-diaminophenoxy)benzonitrile is N#Cc1ccccc1Oc1c(N)cccc1N.
What is the InChIKey of 2-(2,6-diaminophenoxy)benzonitrile?
The InChIKey is UWRDRFZYFCMLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-8-9-4-1-2-7-12(9)17-13-10(15)5-3-6-11(13)16/h1-7H,15-16H2.
What are the key properties of 2-(2,6-diaminophenoxy)benzonitrile?
2-(2,6-diaminophenoxy)benzonitrile has a molecular weight of 225.25 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diaminophenoxy)benzonitrile is sourced from PubChem (CID 163217042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).