3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene

C20H19N3O4 — CID 159495095

IUPAC3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene
SMILESCc1c(O)cccc1/N=N/c1cccc(O)c1C.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C14H14N2O2.C6H5NO2/c1-9-11(5-3-7-13(9)17)15-16-12-6-4-8-14(18)10(12)2;8-7(9)6-4-2-1-3-5-6/h3-8,17-18H,1-2H3;1-5H/b16-15+;
InChIKeyLYRJCAZJDRCGPD-GEEYTBSJSA-N
MW365.39 g/mol
LogP5.72
Rot. Bonds3

About 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene

3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene (PubChem CID 159495095) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene
PubChem CID159495095
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene
SMILESCc1c(O)cccc1/N=N/c1cccc(O)c1C.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C14H14N2O2.C6H5NO2/c1-9-11(5-3-7-13(9)17)15-16-12-6-4-8-14(18)10(12)2;8-7(9)6-4-2-1-3-5-6/h3-8,17-18H,1-2H3;1-5H/b16-15+;
InChIKeyLYRJCAZJDRCGPD-GEEYTBSJSA-N
XLogP5.72
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-6-[(4-nitrophenyl)diazenyl]phenol
CID 135789847
carbonic acid;nitrobenzene
CID 68662598
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 158100196
azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
methyl-(2-methyl-3-nitrophenyl)diazene
CID 59633814
carbonic acid;methane;nitrobenzene
CID 173344007
3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
CID 139892181

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene?
The IUPAC name of 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene (CID 159495095) is 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene.
What is the SMILES notation for 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene?
The canonical SMILES for 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene is Cc1c(O)cccc1/N=N/c1cccc(O)c1C.O=[N+]([O-])c1ccccc1.
What is the InChIKey of 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene?
The InChIKey is LYRJCAZJDRCGPD-GEEYTBSJSA-N. The full InChI is InChI=1S/C14H14N2O2.C6H5NO2/c1-9-11(5-3-7-13(9)17)15-16-12-6-4-8-14(18)10(12)2;8-7(9)6-4-2-1-3-5-6/h3-8,17-18H,1-2H3;1-5H/b16-15+;.
What are the key properties of 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene?
3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene has a molecular weight of 365.39 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methylphenyl)diazenyl]-2-methylphenol;nitrobenzene is sourced from PubChem (CID 159495095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).