3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile

C18H17N7O2 — CID 136734306

IUPAC3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C18H17N7O2/c1-2-24(11-3-10-19)14-6-4-13(5-7-14)20-22-18-16-12-15(25(26)27)8-9-17(16)21-23-18/h4-9,12H,2-3,11H2,1H3,(H,21,23)/b22-20+
InChIKeyHBLGHHOFQPRYNG-LSDHQDQOSA-N
MW363.38 g/mol
LogP4.63
Rot. Bonds7

About 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile

3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile (PubChem CID 136734306) has the molecular formula C18H17N7O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile
PubChem CID136734306
Molecular FormulaC18H17N7O2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C18H17N7O2/c1-2-24(11-3-10-19)14-6-4-13(5-7-14)20-22-18-16-12-15(25(26)27)8-9-17(16)21-23-18/h4-9,12H,2-3,11H2,1H3,(H,21,23)/b22-20+
InChIKeyHBLGHHOFQPRYNG-LSDHQDQOSA-N
XLogP4.63
TPSA123.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.63
H-Bond Donors ≤ 51
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

4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294
3-[ethyl-(6-nitroquinazolin-4-yl)amino]propanenitrile
CID 64585313
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
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
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699072
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
3-[4-[(4-amino-2,6-dibromophenyl)diazenyl]-N-ethylanilino]propanenitrile
CID 171394343
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile?
The IUPAC name of 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile (CID 136734306) is 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile is CCN(CCC#N)c1ccc(/N=N/c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile?
The InChIKey is HBLGHHOFQPRYNG-LSDHQDQOSA-N. The full InChI is InChI=1S/C18H17N7O2/c1-2-24(11-3-10-19)14-6-4-13(5-7-14)20-22-18-16-12-15(25(26)27)8-9-17(16)21-23-18/h4-9,12H,2-3,11H2,1H3,(H,21,23)/b22-20+.
What are the key properties of 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile?
3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile has a molecular weight of 363.38 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile is sourced from PubChem (CID 136734306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).