N-(2,6-dinitrophenyl)-4-nitrobenzamide

C13H8N4O7 — CID 3089919

IUPACN-(2,6-dinitrophenyl)-4-nitrobenzamide
SMILESO=C(Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N4O7/c18-13(8-4-6-9(7-5-8)15(19)20)14-12-10(16(21)22)2-1-3-11(12)17(23)24/h1-7H,(H,14,18)
InChIKeyKNYRNCLWUUOMTQ-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.66
Rot. Bonds5

About N-(2,6-dinitrophenyl)-4-nitrobenzamide

N-(2,6-dinitrophenyl)-4-nitrobenzamide (PubChem CID 3089919) has the molecular formula C13H8N4O7 and a molecular weight of 332.23 g/mol. Its IUPAC name is N-(2,6-dinitrophenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,6-dinitrophenyl)-4-nitrobenzamide
PubChem CID3089919
Molecular FormulaC13H8N4O7
Molecular Weight332.23 g/mol
Exact Mass332.04
IUPAC NameN-(2,6-dinitrophenyl)-4-nitrobenzamide
SMILESO=C(Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N4O7/c18-13(8-4-6-9(7-5-8)15(19)20)14-12-10(16(21)22)2-1-3-11(12)17(23)24/h1-7H,(H,14,18)
InChIKeyKNYRNCLWUUOMTQ-UHFFFAOYSA-N
XLogP2.66
TPSA158.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
N-(2-methyl-6-nitrophenyl)benzamide
CID 4188986
4-(chloromethyl)-N-(2-hydroxy-6-nitrophenyl)benzamide
CID 107679552
3-methyl-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 2866795
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
CID 2322667
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(4-amino-2-nitrophenyl)-4-nitrobenzamide
CID 3089914
N-(2-hydroxy-6-nitrophenyl)pyrimidine-5-carboxamide
CID 107681442
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dinitrophenyl)-4-nitrobenzamide?
The IUPAC name of N-(2,6-dinitrophenyl)-4-nitrobenzamide (CID 3089919) is N-(2,6-dinitrophenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2,6-dinitrophenyl)-4-nitrobenzamide?
The canonical SMILES for N-(2,6-dinitrophenyl)-4-nitrobenzamide is O=C(Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,6-dinitrophenyl)-4-nitrobenzamide?
The InChIKey is KNYRNCLWUUOMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O7/c18-13(8-4-6-9(7-5-8)15(19)20)14-12-10(16(21)22)2-1-3-11(12)17(23)24/h1-7H,(H,14,18).
What are the key properties of N-(2,6-dinitrophenyl)-4-nitrobenzamide?
N-(2,6-dinitrophenyl)-4-nitrobenzamide has a molecular weight of 332.23 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dinitrophenyl)-4-nitrobenzamide is sourced from PubChem (CID 3089919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).