2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol

C20H20N4O3 — CID 59814976

IUPAC2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C20H20N4O3/c1-2-23(13-14-25)16-9-7-15(8-10-16)21-22-19-11-12-20(24(26)27)18-6-4-3-5-17(18)19/h3-12,25H,2,13-14H2,1H3/b22-21+
InChIKeySZPDBJSHCQTTCZ-QURGRASLSA-N
MW364.41 g/mol
LogP4.98
Rot. Bonds7

About 2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol

2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol (PubChem CID 59814976) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol
PubChem CID59814976
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C20H20N4O3/c1-2-23(13-14-25)16-9-7-15(8-10-16)21-22-19-11-12-20(24(26)27)18-6-4-3-5-17(18)19/h3-12,25H,2,13-14H2,1H3/b22-21+
InChIKeySZPDBJSHCQTTCZ-QURGRASLSA-N
XLogP4.98
TPSA91.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.98
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-nitronaphthalen-1-yl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol (CID 59814976) is 2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol is CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])c3ccccc23)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol?
The InChIKey is SZPDBJSHCQTTCZ-QURGRASLSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-23(13-14-25)16-9-7-15(8-10-16)21-22-19-11-12-20(24(26)27)18-6-4-3-5-17(18)19/h3-12,25H,2,13-14H2,1H3/b22-21+.
What are the key properties of 2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol?
2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol has a molecular weight of 364.41 g/mol, XLogP of 4.98, 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-nitronaphthalen-1-yl)diazenyl]anilino]ethanol is sourced from PubChem (CID 59814976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).