2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol

C20H25N3O3 — CID 156700464

IUPAC2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cccc(/N=N/c2ccccc2[N+](=O)[O-])c1O
InChIInChI=1S/C20H25N3O3/c1-19(2,3)13-20(4,5)14-9-8-11-16(18(14)24)22-21-15-10-6-7-12-17(15)23(25)26/h6-12,24H,13H2,1-5H3/b22-21+
InChIKeyKYBHCQJQYALJJU-QURGRASLSA-N
MW355.44 g/mol
LogP6.43
Rot. Bonds5

About 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol

2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 156700464) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID156700464
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cccc(/N=N/c2ccccc2[N+](=O)[O-])c1O
InChIInChI=1S/C20H25N3O3/c1-19(2,3)13-20(4,5)14-9-8-11-16(18(14)24)22-21-15-10-6-7-12-17(15)23(25)26/h6-12,24H,13H2,1-5H3/b22-21+
InChIKeyKYBHCQJQYALJJU-QURGRASLSA-N
XLogP6.43
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 56.43
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-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol (CID 156700464) is 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cccc(/N=N/c2ccccc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is KYBHCQJQYALJJU-QURGRASLSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-19(2,3)13-20(4,5)14-9-8-11-16(18(14)24)22-21-15-10-6-7-12-17(15)23(25)26/h6-12,24H,13H2,1-5H3/b22-21+.
What are the key properties of 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol?
2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 355.44 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 156700464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).