N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline

C16H18N4O2 — CID 18186

IUPACN,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O2/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)20(21)22/h5-12H,3-4H2,1-2H3/b18-17+
InChIKeyLVQIWDUSUJTZJF-ISLYRVAYSA-N
MW298.35 g/mol
LogP4.86
Rot. Bonds6

About N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline

N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline (PubChem CID 18186) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline
PubChem CID18186
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC NameN,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline
SMILESCCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N4O2/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)20(21)22/h5-12H,3-4H2,1-2H3/b18-17+
InChIKeyLVQIWDUSUJTZJF-ISLYRVAYSA-N
XLogP4.86
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline?
The IUPAC name of N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline (CID 18186) is N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline is CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline?
The InChIKey is LVQIWDUSUJTZJF-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-19(4-2)15-9-5-13(6-10-15)17-18-14-7-11-16(12-8-14)20(21)22/h5-12H,3-4H2,1-2H3/b18-17+.
What are the key properties of N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline?
N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline has a molecular weight of 298.35 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(4-nitrophenyl)diazenyl]aniline is sourced from PubChem (CID 18186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).