2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate

C19H19N5O4 — CID 624978

IUPAC2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate
SMILESCCN(CCOC(=O)CC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N5O4/c1-2-23(13-14-28-19(25)11-12-20)17-7-3-15(4-8-17)21-22-16-5-9-18(10-6-16)24(26)27/h3-10H,2,11,13-14H2,1H3/b22-21+
InChIKeyXOXIUDVXVJKCSC-QURGRASLSA-N
MW381.39 g/mol
LogP4.29
Rot. Bonds9

About 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate (PubChem CID 624978) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate
PubChem CID624978
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate
SMILESCCN(CCOC(=O)CC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N5O4/c1-2-23(13-14-28-19(25)11-12-20)17-7-3-15(4-8-17)21-22-16-5-9-18(10-6-16)24(26)27/h3-10H,2,11,13-14H2,1H3/b22-21+
InChIKeyXOXIUDVXVJKCSC-QURGRASLSA-N
XLogP4.29
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Disperse orange 25
CID 92278
Disperse Red 82
CID 121639
Disperse red 1
CID 17886
4-(4-Nitrophenylazo)-N-(2-cyanoethyl)-N-(2-acetoxyethyl)aniline
CID 110106
Propanenitrile, 3-((2-(acetyloxy)ethyl)(4-((2,6-dichloro-4-nitrophenyl)azo)phenyl)amino)-
CID 78916
Ethanol, 2,2'-((4-(2-(4-nitrophenyl)diazenyl)phenyl)imino)bis-
CID 17651
Propanenitrile, 3-((2-(acetyloxy)ethyl)(4-(2-(2-chloro-4-nitrophenyl)diazenyl)phenyl)amino)-
CID 80118
1,3-Benzenedicarbonitrile, 2-(2-(4-((2-(acetyloxy)ethyl)butylamino)-2-methylphenyl)diazenyl)-5-nitro-
CID 166304
Disperse Red 1 acrylate
CID 5066485
Disperse Red 1 methacrylate
CID 5044442
Propanenitrile, 3-[butyl[4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]-
CID 50576
Propanenitrile, 3-((2-hydroxyethyl)(4-(2-(4-nitrophenyl)diazenyl)phenyl)amino)-
CID 81173

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate (CID 624978) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate is CCN(CCOC(=O)CC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate?
The InChIKey is XOXIUDVXVJKCSC-QURGRASLSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-2-23(13-14-28-19(25)11-12-20)17-7-3-15(4-8-17)21-22-16-5-9-18(10-6-16)24(26)27/h3-10H,2,11,13-14H2,1H3/b22-21+.
What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate?
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate has a molecular weight of 381.39 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-cyanoacetate is sourced from PubChem (CID 624978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).