3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol

C15H9F3N4O3 — CID 3559649

IUPAC3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C15H9F3N4O3/c16-15(17,18)8-5-6-11(12(7-8)22(24)25)20-21-13-9-3-1-2-4-10(9)19-14(13)23/h1-7,19,23H/b21-20+
InChIKeyWPADCIHVFHIGGM-QZQOTICOSA-N
MW350.26 g/mol
LogP5.22
Rot. Bonds3

About 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol

3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol (PubChem CID 3559649) has the molecular formula C15H9F3N4O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
PubChem CID3559649
Molecular FormulaC15H9F3N4O3
Molecular Weight350.26 g/mol
Exact Mass350.06
IUPAC Name3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=N/c1c(O)[nH]c2ccccc12
InChIInChI=1S/C15H9F3N4O3/c16-15(17,18)8-5-6-11(12(7-8)22(24)25)20-21-13-9-3-1-2-4-10(9)19-14(13)23/h1-7,19,23H/b21-20+
InChIKeyWPADCIHVFHIGGM-QZQOTICOSA-N
XLogP5.22
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.26
LogP ≤ 55.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol?
The IUPAC name of 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol (CID 3559649) is 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol.
What is the SMILES notation for 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol?
The canonical SMILES for 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1/N=N/c1c(O)[nH]c2ccccc12.
What is the InChIKey of 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol?
The InChIKey is WPADCIHVFHIGGM-QZQOTICOSA-N. The full InChI is InChI=1S/C15H9F3N4O3/c16-15(17,18)8-5-6-11(12(7-8)22(24)25)20-21-13-9-3-1-2-4-10(9)19-14(13)23/h1-7,19,23H/b21-20+.
What are the key properties of 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol?
3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol has a molecular weight of 350.26 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol is sourced from PubChem (CID 3559649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).