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

C12H7Br2N3O3 — CID 135612765

IUPAC2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C12H7Br2N3O3/c13-10-5-8(6-11(14)12(10)18)16-15-7-1-3-9(4-2-7)17(19)20/h1-6,18H/b16-15+
InChIKeyLGSLCBLDMDBWHB-FOCLMDBBSA-N
MW401.01 g/mol
LogP5.24
Rot. Bonds3

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

2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol (PubChem CID 135612765) has the molecular formula C12H7Br2N3O3 and a molecular weight of 401.01 g/mol. Its IUPAC name is 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol
PubChem CID135612765
Molecular FormulaC12H7Br2N3O3
Molecular Weight401.01 g/mol
Exact Mass398.89
IUPAC Name2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C12H7Br2N3O3/c13-10-5-8(6-11(14)12(10)18)16-15-7-1-3-9(4-2-7)17(19)20/h1-6,18H/b16-15+
InChIKeyLGSLCBLDMDBWHB-FOCLMDBBSA-N
XLogP5.24
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.01
LogP ≤ 55.24
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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Related Compounds

5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854
(3-bromophenyl)-(4-nitrophenyl)diazene
CID 71382481
(4-nitrophenyl)-phenyldiazene
CID 17222
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
CID 177442985
methyl-(4-nitrophenyl)diazene
CID 20760343
2-hydroxy-4-[(4-nitrophenyl)diazenyl]benzaldehyde
CID 155663799
3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol
CID 136695318
3,5-dibromo-4-(4-nitrophenoxy)phenol
CID 18448751
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784
[2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate
CID 86083993
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol (CID 135612765) is 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol is O=[N+]([O-])c1ccc(/N=N/c2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol?
The InChIKey is LGSLCBLDMDBWHB-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H7Br2N3O3/c13-10-5-8(6-11(14)12(10)18)16-15-7-1-3-9(4-2-7)17(19)20/h1-6,18H/b16-15+.
What are the key properties of 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol?
2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol has a molecular weight of 401.01 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol is sourced from PubChem (CID 135612765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).