3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid

C17H18N4O4 — CID 24848792

IUPAC3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N4O4/c1-2-20(12-11-17(22)23)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)21(24)25/h3-10H,2,11-12H2,1H3,(H,22,23)/b19-18+
InChIKeyJVLPAWTVRHZXDT-VHEBQXMUSA-N
MW342.36 g/mol
LogP4.31
Rot. Bonds8

About 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid

3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid (PubChem CID 24848792) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid
PubChem CID24848792
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N4O4/c1-2-20(12-11-17(22)23)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)21(24)25/h3-10H,2,11-12H2,1H3,(H,22,23)/b19-18+
InChIKeyJVLPAWTVRHZXDT-VHEBQXMUSA-N
XLogP4.31
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1
CID 17886
4-(4-Nitrophenylazo)-N-(2-cyanoethyl)-N-(2-acetoxyethyl)aniline
CID 110106
N,N-Diethyl-4-((4-nitrophenyl)azo)aniline
CID 18186
Ethanol, 2,2'-((4-(2-(4-nitrophenyl)diazenyl)phenyl)imino)bis-
CID 17651
Disperse Red 1 acrylate
CID 5066485
Propanenitrile, 3-[butyl[4-[2-(4-nitrophenyl)diazenyl]phenyl]amino]-
CID 50576
Ethanol, 2,2'-[[4-[2-(4-nitrophenyl)diazenyl]phenyl]imino]bis-, 1,1'-diacetate
CID 105341
4-[4-({4-Nitrophenyl}diazenyl)(methyl)anilino]butanoic acid
CID 4162554
Benzenamine, N,N-dibutyl-4-[(1E)-2-(4-nitrophenyl)diazenyl]-
CID 2818364
N,N-dimethyl-N'-[(E)-(4-nitrophenyl)azo]-N'-phenyl-propane-1,3-diamine
CID 45481706
N-(4-Nitrophenyl)-beta-alanine
CID 11333287

Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid?
The IUPAC name of 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid (CID 24848792) is 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid is CCN(CCC(=O)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid?
The InChIKey is JVLPAWTVRHZXDT-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-20(12-11-17(22)23)15-7-3-13(4-8-15)18-19-14-5-9-16(10-6-14)21(24)25/h3-10H,2,11-12H2,1H3,(H,22,23)/b19-18+.
What are the key properties of 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid?
3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid has a molecular weight of 342.36 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]propanoic acid is sourced from PubChem (CID 24848792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).