2,4,6-trihydroxy-N-methyl-3-nitrobenzamide

C8H8N2O6 — CID 14651676

IUPAC2,4,6-trihydroxy-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1c(O)cc(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O6/c1-9-8(14)5-3(11)2-4(12)6(7(5)13)10(15)16/h2,11-13H,1H3,(H,9,14)
InChIKeyAUWJIXZLNBYPCU-UHFFFAOYSA-N
MW228.16 g/mol
LogP0.07
Rot. Bonds2

About 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide

2,4,6-trihydroxy-N-methyl-3-nitrobenzamide (PubChem CID 14651676) has the molecular formula C8H8N2O6 and a molecular weight of 228.16 g/mol. Its IUPAC name is 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2,4,6-trihydroxy-N-methyl-3-nitrobenzamide
PubChem CID14651676
Molecular FormulaC8H8N2O6
Molecular Weight228.16 g/mol
Exact Mass228.04
IUPAC Name2,4,6-trihydroxy-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1c(O)cc(O)c([N+](=O)[O-])c1O
InChIInChI=1S/C8H8N2O6/c1-9-8(14)5-3(11)2-4(12)6(7(5)13)10(15)16/h2,11-13H,1H3,(H,9,14)
InChIKeyAUWJIXZLNBYPCU-UHFFFAOYSA-N
XLogP0.07
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(4-hydroxyphenyl)-3-nitrobenzamide
CID 71592623
N-heptyl-2,4,6-trihydroxy-3-nitrobenzamide
CID 5272621
N-cyclohexyl-2,4,6-trihydroxy-3-nitrobenzamide
CID 5272628
CID 158436799
CID 158436799
CID 159716735
CID 159716735
CID 175833655
CID 175833655
2,5-dinitrobenzene-1,3-diol
CID 89183388
N,2,4-trimethyl-3-nitrobenzamide
CID 168944532
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
CID 102039467
5-hydroxy-N-methyl-7-nitronaphthalene-2-carboxamide
CID 163232985

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide?
The IUPAC name of 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide (CID 14651676) is 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide is CNC(=O)c1c(O)cc(O)c([N+](=O)[O-])c1O.
What is the InChIKey of 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide?
The InChIKey is AUWJIXZLNBYPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O6/c1-9-8(14)5-3(11)2-4(12)6(7(5)13)10(15)16/h2,11-13H,1H3,(H,9,14).
What are the key properties of 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide?
2,4,6-trihydroxy-N-methyl-3-nitrobenzamide has a molecular weight of 228.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trihydroxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 14651676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).