methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate

C19H19N5O4 — CID 131883039

IUPACmethyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
SMILESCOC(=O)CCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N5O4/c1-28-19(25)11-14-23(13-2-12-20)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+
InChIKeyUNOAKMCLFFZZOX-QURGRASLSA-N
MW381.39 g/mol
LogP4.29
Rot. Bonds9

About methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate

methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate (PubChem CID 131883039) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
PubChem CID131883039
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Namemethyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
SMILESCOC(=O)CCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N5O4/c1-28-19(25)11-14-23(13-2-12-20)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+
InChIKeyUNOAKMCLFFZZOX-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

methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101054938
methyl 2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethylamino]acetate
CID 11069071
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
methyl 3-[5-[(4-nitrophenyl)diazenyl]-2,3-dihydroindol-1-yl]propanoate
CID 2818439
2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
CID 3089599
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
3-[N-ethyl-4-[(4-nitrophenyl)methylideneamino]anilino]propanenitrile
CID 102003294
[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699072
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
methyl 3-(N-methyl-4-nitroanilino)propanoate;4-nitroaniline
CID 161177760

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate?
The IUPAC name of methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate (CID 131883039) is methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate.
What is the SMILES notation for methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate?
The canonical SMILES for methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate is COC(=O)CCN(CCC#N)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate?
The InChIKey is UNOAKMCLFFZZOX-QURGRASLSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-28-19(25)11-14-23(13-2-12-20)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 methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate?
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate 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 methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate is sourced from PubChem (CID 131883039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).