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

C16H18N4O3 — CID 17886

IUPAC2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+
InChIKeyFOQABOMYTOFLPZ-ISLYRVAYSA-N
MW314.35 g/mol
LogP3.83
Rot. Bonds7

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

2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol (PubChem CID 17886) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol
PubChem CID17886
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+
InChIKeyFOQABOMYTOFLPZ-ISLYRVAYSA-N
XLogP3.83
TPSA91.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol (CID 17886) is 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol is CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol?
The InChIKey is FOQABOMYTOFLPZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+.
What are the key properties of 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol?
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol has a molecular weight of 314.35 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethanol is sourced from PubChem (CID 17886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).