N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide

C16H16N2O4 — CID 3142803

IUPACN-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
SMILESCc1cc(O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H16N2O4/c1-9-4-5-12(8-14(9)18(21)22)16(20)17-13-6-10(2)11(3)7-15(13)19/h4-8,19H,1-3H3,(H,17,20)
InChIKeyAZNGOAOMFJLNAZ-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.48
Rot. Bonds3

About N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide

N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide (PubChem CID 3142803) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
PubChem CID3142803
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
SMILESCc1cc(O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C16H16N2O4/c1-9-4-5-12(8-14(9)18(21)22)16(20)17-13-6-10(2)11(3)7-15(13)19/h4-8,19H,1-3H3,(H,17,20)
InChIKeyAZNGOAOMFJLNAZ-UHFFFAOYSA-N
XLogP3.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide (CID 3142803) is N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide is Cc1cc(O)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide?
The InChIKey is AZNGOAOMFJLNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-4-5-12(8-14(9)18(21)22)16(20)17-13-6-10(2)11(3)7-15(13)19/h4-8,19H,1-3H3,(H,17,20).
What are the key properties of N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide?
N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide has a molecular weight of 300.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-4,5-dimethylphenyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3142803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).