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

C15H14N2O4 — CID 3142802

IUPACN-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide
SMILESCc1cc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H14N2O4/c1-9-6-13(14(18)7-10(9)2)16-15(19)11-4-3-5-12(8-11)17(20)21/h3-8,18H,1-2H3,(H,16,19)
InChIKeyGZVTURAYXZMNFJ-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.17
Rot. Bonds3

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

N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide (PubChem CID 3142802) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide
PubChem CID3142802
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC NameN-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide
SMILESCc1cc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C15H14N2O4/c1-9-6-13(14(18)7-10(9)2)16-15(19)11-4-3-5-12(8-11)17(20)21/h3-8,18H,1-2H3,(H,16,19)
InChIKeyGZVTURAYXZMNFJ-UHFFFAOYSA-N
XLogP3.17
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.17
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)-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide (CID 3142802) is N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide is Cc1cc(O)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide?
The InChIKey is GZVTURAYXZMNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9-6-13(14(18)7-10(9)2)16-15(19)11-4-3-5-12(8-11)17(20)21/h3-8,18H,1-2H3,(H,16,19).
What are the key properties of N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide?
N-(2-hydroxy-4,5-dimethylphenyl)-3-nitrobenzamide has a molecular weight of 286.29 g/mol, XLogP of 3.17, 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)-3-nitrobenzamide is sourced from PubChem (CID 3142802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).