3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol

C12H6Cl3N3O3 — CID 136695318

IUPAC3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(O)c(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C12H6Cl3N3O3/c13-8-5-9(14)12(19)11(10(8)15)17-16-6-1-3-7(4-2-6)18(20)21/h1-5,19H/b17-16+
InChIKeyVLNFRHZZRYMQAK-WUKNDPDISA-N
MW346.56 g/mol
LogP5.68
Rot. Bonds3

About 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol

3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol (PubChem CID 136695318) has the molecular formula C12H6Cl3N3O3 and a molecular weight of 346.56 g/mol. Its IUPAC name is 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol.

Molecular Properties

Compound Name3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol
PubChem CID136695318
Molecular FormulaC12H6Cl3N3O3
Molecular Weight346.56 g/mol
Exact Mass344.95
IUPAC Name3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol
SMILESO=[N+]([O-])c1ccc(/N=N/c2c(O)c(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C12H6Cl3N3O3/c13-8-5-9(14)12(19)11(10(8)15)17-16-6-1-3-7(4-2-6)18(20)21/h1-5,19H/b17-16+
InChIKeyVLNFRHZZRYMQAK-WUKNDPDISA-N
XLogP5.68
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.68
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': 'halogenated_ring_1', '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

2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol
CID 135612765
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]benzonitrile
CID 163994512
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
(4-nitrophenyl)-phenyldiazene
CID 17222
methyl-(4-nitrophenyl)diazene
CID 20760343
2-hydroxy-4-[(4-nitrophenyl)diazenyl]benzaldehyde
CID 155663799
2-chloro-4-[(4-nitrophenyl)diazenyl]benzenediazonium;hydrogen sulfate
CID 53471226
6-hydroxy-1,3-dimethyl-5-[(4-nitrophenyl)diazenyl]pyrimidine-2,4-dione
CID 535986
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
7-fluoro-3-[(4-nitrophenyl)diazenyl]-1H-indol-2-ol
CID 177249161
19-[(4-nitrophenyl)diazenyl]-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-trien-21-ol
CID 177442985
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol?
The IUPAC name of 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol (CID 136695318) is 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol.
What is the SMILES notation for 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol?
The canonical SMILES for 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol is O=[N+]([O-])c1ccc(/N=N/c2c(O)c(Cl)cc(Cl)c2Cl)cc1.
What is the InChIKey of 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol?
The InChIKey is VLNFRHZZRYMQAK-WUKNDPDISA-N. The full InChI is InChI=1S/C12H6Cl3N3O3/c13-8-5-9(14)12(19)11(10(8)15)17-16-6-1-3-7(4-2-6)18(20)21/h1-5,19H/b17-16+.
What are the key properties of 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol?
3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol has a molecular weight of 346.56 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol is sourced from PubChem (CID 136695318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).