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

C14H12N2O6 — CID 5272622

IUPAC2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2c(O)cc(O)c([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C14H12N2O6/c1-7-2-4-8(5-3-7)15-14(20)11-9(17)6-10(18)12(13(11)19)16(21)22/h2-6,17-19H,1H3,(H,15,20)
InChIKeyDMBXRPCWHFBPMD-UHFFFAOYSA-N
MW304.26 g/mol
LogP2.27
Rot. Bonds3

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

2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide (PubChem CID 5272622) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide
PubChem CID5272622
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2c(O)cc(O)c([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C14H12N2O6/c1-7-2-4-8(5-3-7)15-14(20)11-9(17)6-10(18)12(13(11)19)16(21)22/h2-6,17-19H,1H3,(H,15,20)
InChIKeyDMBXRPCWHFBPMD-UHFFFAOYSA-N
XLogP2.27
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 52.27
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-hydroxyphenyl)-3-nitrobenzamide
CID 71592623
2,4,6-trihydroxy-N-methyl-3-nitrobenzamide
CID 14651676
3-hydroxy-N-(4-methylphenyl)-4-nitrobenzamide
CID 17411476
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
N-cyclohexyl-2,4,6-trihydroxy-3-nitrobenzamide
CID 5272628
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169
2-hydrazinyl-N-(4-methylphenyl)-5-nitrobenzamide
CID 62241799
2-methyl-N-(4-methylphenyl)-5-nitro-1H-indole-3-carboxamide
CID 135016971
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
2,6-dihydroxy-N-(3-methylphenyl)benzamide
CID 103748871
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide (CID 5272622) is 2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2c(O)cc(O)c([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide?
The InChIKey is DMBXRPCWHFBPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c1-7-2-4-8(5-3-7)15-14(20)11-9(17)6-10(18)12(13(11)19)16(21)22/h2-6,17-19H,1H3,(H,15,20).
What are the key properties of 2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide?
2,4,6-trihydroxy-N-(4-methylphenyl)-3-nitrobenzamide has a molecular weight of 304.26 g/mol, XLogP of 2.27, 3 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-(4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 5272622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).