2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol

C17H19BrN2O — CID 3932071

IUPAC2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol
SMILESCc1ccc(/N=N/c2cc(C(C)(C)C)cc(Br)c2O)cc1
InChIInChI=1S/C17H19BrN2O/c1-11-5-7-13(8-6-11)19-20-15-10-12(17(2,3)4)9-14(18)16(15)21/h5-10,21H,1-4H3/b20-19+
InChIKeyHEWCHOBPPVEOCW-FMQUCBEESA-N
MW347.26 g/mol
LogP6.18
Rot. Bonds2

About 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol

2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol (PubChem CID 3932071) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol
PubChem CID3932071
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol
SMILESCc1ccc(/N=N/c2cc(C(C)(C)C)cc(Br)c2O)cc1
InChIInChI=1S/C17H19BrN2O/c1-11-5-7-13(8-6-11)19-20-15-10-12(17(2,3)4)9-14(18)16(15)21/h5-10,21H,1-4H3/b20-19+
InChIKeyHEWCHOBPPVEOCW-FMQUCBEESA-N
XLogP6.18
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.26
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol?
The IUPAC name of 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol (CID 3932071) is 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol?
The canonical SMILES for 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol is Cc1ccc(/N=N/c2cc(C(C)(C)C)cc(Br)c2O)cc1.
What is the InChIKey of 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol?
The InChIKey is HEWCHOBPPVEOCW-FMQUCBEESA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-11-5-7-13(8-6-11)19-20-15-10-12(17(2,3)4)9-14(18)16(15)21/h5-10,21H,1-4H3/b20-19+.
What are the key properties of 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol?
2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol has a molecular weight of 347.26 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-6-[(4-methylphenyl)diazenyl]phenol is sourced from PubChem (CID 3932071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).