4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile

C18H16N6O2 — CID 71327840

IUPAC4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N6O2/c1-2-23(11-3-10-19)16-7-5-15(6-8-16)21-22-17-9-4-14(13-20)12-18(17)24(25)26/h4-9,12H,2-3,11H2,1H3/b22-21+
InChIKeyJTJBUYCMSWECGQ-QURGRASLSA-N
MW348.37 g/mol
LogP4.62
Rot. Bonds7

About 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile

4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile (PubChem CID 71327840) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
PubChem CID71327840
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC Name4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2ccc(C#N)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N6O2/c1-2-23(11-3-10-19)16-7-5-15(6-8-16)21-22-17-9-4-14(13-20)12-18(17)24(25)26/h4-9,12H,2-3,11H2,1H3/b22-21+
InChIKeyJTJBUYCMSWECGQ-QURGRASLSA-N
XLogP4.62
TPSA118.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699072
3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile
CID 136734306
3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
CID 114057853
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol
CID 59814976
3-[[di(propan-2-yl)amino]-[3-[N-ethyl-4-[[4-[[4-nitro-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]-2-(2,2,3,3,7,7,8,8-octamethyl-1,4,6,9-tetraoxa-5λ5-arsaspiro[4.4]nonan-5-yl)phenyl]diazenyl]anilino]propoxy]phosphanyl]oxypropanenitrile
CID 59467556
3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile
CID 171394343
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]propan-1-ol
CID 122210485
2-[[4-(diethylamino)phenyl]diazenyl]benzene-1,3,5-tricarbonitrile
CID 71443433
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708
2-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]ethyl-trimethylazanium acetate
CID 21149635

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile?
The IUPAC name of 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile (CID 71327840) is 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile is CCN(CCC#N)c1ccc(/N=N/c2ccc(C#N)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile?
The InChIKey is JTJBUYCMSWECGQ-QURGRASLSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-2-23(11-3-10-19)16-7-5-15(6-8-16)21-22-17-9-4-14(13-20)12-18(17)24(25)26/h4-9,12H,2-3,11H2,1H3/b22-21+.
What are the key properties of 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile?
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile has a molecular weight of 348.37 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile is sourced from PubChem (CID 71327840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).