2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol

C14H10F3N3O4 — CID 136746762

IUPAC2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol
SMILESCc1c(O)ccc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C14H10F3N3O4/c1-7-12(21)5-4-10(13(7)22)19-18-9-3-2-8(14(15,16)17)6-11(9)20(23)24/h2-6,21-22H,1H3/b19-18+
InChIKeyKGKJBGGSRCHEDB-VHEBQXMUSA-N
MW341.25 g/mol
LogP4.75
Rot. Bonds3

About 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol

2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol (PubChem CID 136746762) has the molecular formula C14H10F3N3O4 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol
PubChem CID136746762
Molecular FormulaC14H10F3N3O4
Molecular Weight341.25 g/mol
Exact Mass341.06
IUPAC Name2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol
SMILESCc1c(O)ccc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C14H10F3N3O4/c1-7-12(21)5-4-10(13(7)22)19-18-9-3-2-8(14(15,16)17)6-11(9)20(23)24/h2-6,21-22H,1H3/b19-18+
InChIKeyKGKJBGGSRCHEDB-VHEBQXMUSA-N
XLogP4.75
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.75
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

2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
CID 135804131
3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one
CID 135411656
3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 3559649
6-fluoro-3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 135836832
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227
[2-nitro-4-(trifluoromethyl)phenyl]imino-triphenyl-λ5-phosphane
CID 4120894
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol?
The IUPAC name of 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol (CID 136746762) is 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol.
What is the SMILES notation for 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol?
The canonical SMILES for 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol is Cc1c(O)ccc(/N=N/c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol?
The InChIKey is KGKJBGGSRCHEDB-VHEBQXMUSA-N. The full InChI is InChI=1S/C14H10F3N3O4/c1-7-12(21)5-4-10(13(7)22)19-18-9-3-2-8(14(15,16)17)6-11(9)20(23)24/h2-6,21-22H,1H3/b19-18+.
What are the key properties of 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol?
2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol has a molecular weight of 341.25 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol is sourced from PubChem (CID 136746762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).