2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide

C13H10N2O7 — CID 71592623

IUPAC2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc(O)cc1)c1c(O)cc(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C13H10N2O7/c16-7-3-1-6(2-4-7)14-13(20)10-8(17)5-9(18)11(12(10)19)15(21)22/h1-5,16-19H,(H,14,20)
InChIKeyGRNYNRFRNIRUDL-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.67
Rot. Bonds3

About 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide

2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide (PubChem CID 71592623) has the molecular formula C13H10N2O7 and a molecular weight of 306.23 g/mol. Its IUPAC name is 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide
PubChem CID71592623
Molecular FormulaC13H10N2O7
Molecular Weight306.23 g/mol
Exact Mass306.05
IUPAC Name2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide
SMILESO=C(Nc1ccc(O)cc1)c1c(O)cc(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C13H10N2O7/c16-7-3-1-6(2-4-7)14-13(20)10-8(17)5-9(18)11(12(10)19)15(21)22/h1-5,16-19H,(H,14,20)
InChIKeyGRNYNRFRNIRUDL-UHFFFAOYSA-N
XLogP1.67
TPSA153.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide
CID 5272622
2,4,6-trihydroxy-N-methyl-3-nitrobenzamide
CID 14651676
N-cyclohexyl-2,4,6-trihydroxy-3-nitrobenzamide
CID 5272628
N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide
CID 5272621
2,5-difluoro-N-(4-hydroxyphenyl)-4-nitrobenzamide
CID 115751900
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
CID 10541486
N-(3,4-dinitrophenyl)-4-hydroxybenzamide
CID 86673990
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
N-(4-hydroxyphenyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 43639974
4-ethyl-N-(4-hydroxyphenyl)-2-nitrobenzamide
CID 141413648

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide?
The IUPAC name of 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide (CID 71592623) is 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide is O=C(Nc1ccc(O)cc1)c1c(O)cc(O)c([N+](=O)[O-])c1O.
What is the InChIKey of 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide?
The InChIKey is GRNYNRFRNIRUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O7/c16-7-3-1-6(2-4-7)14-13(20)10-8(17)5-9(18)11(12(10)19)15(21)22/h1-5,16-19H,(H,14,20).
What are the key properties of 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide?
2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide has a molecular weight of 306.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxy-N-(4-hydroxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 71592623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).