N-(4-hydroxyphenyl)-3,5-dinitrobenzamide

C13H9N3O6 — CID 3630086

IUPACN-(4-hydroxyphenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O6/c17-12-3-1-9(2-4-12)14-13(18)8-5-10(15(19)20)7-11(6-8)16(21)22/h1-7,17H,(H,14,18)
InChIKeyNDCNCZXDIRRHQH-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.46
Rot. Bonds4

About N-(4-hydroxyphenyl)-3,5-dinitrobenzamide

N-(4-hydroxyphenyl)-3,5-dinitrobenzamide (PubChem CID 3630086) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-3,5-dinitrobenzamide
PubChem CID3630086
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC NameN-(4-hydroxyphenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H9N3O6/c17-12-3-1-9(2-4-12)14-13(18)8-5-10(15(19)20)7-11(6-8)16(21)22/h1-7,17H,(H,14,18)
InChIKeyNDCNCZXDIRRHQH-UHFFFAOYSA-N
XLogP2.46
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-(4-hydroxyphenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(4-hydroxyphenyl)-3,5-dinitrobenzamide (CID 3630086) is N-(4-hydroxyphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-hydroxyphenyl)-3,5-dinitrobenzamide is O=C(Nc1ccc(O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-hydroxyphenyl)-3,5-dinitrobenzamide?
The InChIKey is NDCNCZXDIRRHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6/c17-12-3-1-9(2-4-12)14-13(18)8-5-10(15(19)20)7-11(6-8)16(21)22/h1-7,17H,(H,14,18).
What are the key properties of N-(4-hydroxyphenyl)-3,5-dinitrobenzamide?
N-(4-hydroxyphenyl)-3,5-dinitrobenzamide has a molecular weight of 303.23 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3630086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).