3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide

C13H10N2O6 — CID 10541486

IUPAC3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H10N2O6/c16-10-5-7(6-11(17)12(10)18)13(19)14-8-1-3-9(4-2-8)15(20)21/h1-6,16-18H,(H,14,19)
InChIKeyJYIUNLUTPUEHRI-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.96
Rot. Bonds3

About 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide

3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide (PubChem CID 10541486) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
PubChem CID10541486
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Name3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H10N2O6/c16-10-5-7(6-11(17)12(10)18)13(19)14-8-1-3-9(4-2-8)15(20)21/h1-6,16-18H,(H,14,19)
InChIKeyJYIUNLUTPUEHRI-UHFFFAOYSA-N
XLogP1.96
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
5-hydroxy-1-N,3-N-bis[4-(4-nitrophenyl)sulfinylphenyl]benzene-1,3-dicarboxamide
CID 139626666
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzamide
CID 4636309
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide
CID 5109198
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
2-hydroxy-5-methoxy-N-(4-nitrophenyl)benzamide
CID 10968180
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide (CID 10541486) is 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide?
The InChIKey is JYIUNLUTPUEHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6/c16-10-5-7(6-11(17)12(10)18)13(19)14-8-1-3-9(4-2-8)15(20)21/h1-6,16-18H,(H,14,19).
What are the key properties of 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide?
3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide has a molecular weight of 290.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 10541486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).