3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile

C13H14N4 — CID 134120455

IUPAC3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESN#CN1C2C=CC(CC2)N1c1ccc(N)cc1
InChIInChI=1S/C13H14N4/c14-9-16-11-5-7-13(8-6-11)17(16)12-3-1-10(15)2-4-12/h1-5,7,11,13H,6,8,15H2
InChIKeyVXTDMBSREBGSFS-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.87
Rot. Bonds1

About 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile

3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile (PubChem CID 134120455) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile.

Molecular Properties

Compound Name3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile
PubChem CID134120455
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile
SMILESN#CN1C2C=CC(CC2)N1c1ccc(N)cc1
InChIInChI=1S/C13H14N4/c14-9-16-11-5-7-13(8-6-11)17(16)12-3-1-10(15)2-4-12/h1-5,7,11,13H,6,8,15H2
InChIKeyVXTDMBSREBGSFS-UHFFFAOYSA-N
XLogP1.87
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.87
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'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
CID 134100639
3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
CID 134106632
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline
CID 125492806
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
1-(4-aminophenyl)-3-cyclopropyl-4,5-dihydroxyimidazol-2-one
CID 39870358
4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
CID 70313854
4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)aniline
CID 164520230
4-(4-methylsulfonylpiperidin-1-yl)aniline
CID 152771530
1-(4-aminophenyl)azepane-3,4,5,6-tetrol
CID 23103824
5-amino-2-(4-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43255805
1-(4-aminophenyl)pyrrole-2,5-diol
CID 91562681

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The IUPAC name of 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile (CID 134120455) is 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile.
What is the SMILES notation for 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The canonical SMILES for 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile is N#CN1C2C=CC(CC2)N1c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile?
The InChIKey is VXTDMBSREBGSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c14-9-16-11-5-7-13(8-6-11)17(16)12-3-1-10(15)2-4-12/h1-5,7,11,13H,6,8,15H2.
What are the key properties of 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile?
3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]oct-5-ene-2-carbonitrile is sourced from PubChem (CID 134120455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).