2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol

C17H19N3O3 — CID 135588804

IUPAC2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol
SMILESCc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H19N3O3/c1-11-9-12(17(2,3)4)16(21)14(10-11)19-18-13-7-5-6-8-15(13)20(22)23/h5-10,21H,1-4H3/b19-18+
InChIKeyJPRHCCGOWTWFFV-VHEBQXMUSA-N
MW313.36 g/mol
LogP5.32
Rot. Bonds3

About 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol

2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol (PubChem CID 135588804) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol
PubChem CID135588804
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol
SMILESCc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H19N3O3/c1-11-9-12(17(2,3)4)16(21)14(10-11)19-18-13-7-5-6-8-15(13)20(22)23/h5-10,21H,1-4H3/b19-18+
InChIKeyJPRHCCGOWTWFFV-VHEBQXMUSA-N
XLogP5.32
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol?
The IUPAC name of 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol (CID 135588804) is 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol?
The canonical SMILES for 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol is Cc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol?
The InChIKey is JPRHCCGOWTWFFV-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-11-9-12(17(2,3)4)16(21)14(10-11)19-18-13-7-5-6-8-15(13)20(22)23/h5-10,21H,1-4H3/b19-18+.
What are the key properties of 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol?
2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol has a molecular weight of 313.36 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-[(2-nitrophenyl)diazenyl]phenol is sourced from PubChem (CID 135588804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).