2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate

C25H20N6O4 — CID 57348708

IUPAC2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
SMILESN#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)cc1
InChIInChI=1S/C25H20N6O4/c26-14-5-15-30(16-17-35-25(32)19-6-2-1-3-7-19)21-12-10-20(11-13-21)28-29-23-8-4-9-24(31(33)34)22(23)18-27/h1-4,6-13H,5,15-17H2/b29-28+
InChIKeyWNSXIADERNCBPB-ZQHSETAFSA-N
MW468.47 g/mol
LogP5.46
Rot. Bonds10

About 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate

2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate (PubChem CID 57348708) has the molecular formula C25H20N6O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate.

Molecular Properties

Compound Name2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
PubChem CID57348708
Molecular FormulaC25H20N6O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Name2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
SMILESN#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)cc1
InChIInChI=1S/C25H20N6O4/c26-14-5-15-30(16-17-35-25(32)19-6-2-1-3-7-19)21-12-10-20(11-13-21)28-29-23-8-4-9-24(31(33)34)22(23)18-27/h1-4,6-13H,5,15-17H2/b29-28+
InChIKeyWNSXIADERNCBPB-ZQHSETAFSA-N
XLogP5.46
TPSA144.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
CID 3089599
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate
CID 165091034
[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699072
2-[N-(2-benzoyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[5-[4-[(4-ethylsulfonylphenyl)diazenyl]-N-pent-4-ynylanilino]pent-1-ynyl]benzoate
CID 139213452
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
CID 102381968
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate
CID 54545057
2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
CID 102494691
4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
CID 163841237
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate?
The IUPAC name of 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate (CID 57348708) is 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate.
What is the SMILES notation for 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate?
The canonical SMILES for 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate is N#CCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/c2cccc([N+](=O)[O-])c2C#N)cc1.
What is the InChIKey of 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate?
The InChIKey is WNSXIADERNCBPB-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H20N6O4/c26-14-5-15-30(16-17-35-25(32)19-6-2-1-3-7-19)21-12-10-20(11-13-21)28-29-23-8-4-9-24(31(33)34)22(23)18-27/h1-4,6-13H,5,15-17H2/b29-28+.
What are the key properties of 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate?
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate has a molecular weight of 468.47 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate is sourced from PubChem (CID 57348708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).