N-(3,4-dinitrophenyl)-4-nitrobenzamide

C13H8N4O7 — CID 5185042

IUPACN-(3,4-dinitrophenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N4O7/c18-13(8-1-4-10(5-2-8)15(19)20)14-9-3-6-11(16(21)22)12(7-9)17(23)24/h1-7H,(H,14,18)
InChIKeyJTFMMVDRSCILOG-UHFFFAOYSA-N
MW332.23 g/mol
LogP2.66
Rot. Bonds5

About N-(3,4-dinitrophenyl)-4-nitrobenzamide

N-(3,4-dinitrophenyl)-4-nitrobenzamide (PubChem CID 5185042) has the molecular formula C13H8N4O7 and a molecular weight of 332.23 g/mol. Its IUPAC name is N-(3,4-dinitrophenyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3,4-dinitrophenyl)-4-nitrobenzamide
PubChem CID5185042
Molecular FormulaC13H8N4O7
Molecular Weight332.23 g/mol
Exact Mass332.04
IUPAC NameN-(3,4-dinitrophenyl)-4-nitrobenzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8N4O7/c18-13(8-1-4-10(5-2-8)15(19)20)14-9-3-6-11(16(21)22)12(7-9)17(23)24/h1-7H,(H,14,18)
InChIKeyJTFMMVDRSCILOG-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

N-(3,4-dinitrophenyl)-4-hydroxybenzamide
CID 86673990
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(3-chloro-4-hydroxyphenyl)-4-nitrobenzamide
CID 4636309
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
N-(3-amino-4-fluorophenyl)-4-nitrobenzamide
CID 63257606
2-chloro-5-[(4-nitrobenzoyl)amino]benzoate
CID 7473349
N-(3,4-dinitrophenyl)-4-(4-methylpiperazin-1-yl)benzamide
CID 86673957
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
N-(9,10-dioxoanthracen-2-yl)-4-nitrobenzamide
CID 3422751

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dinitrophenyl)-4-nitrobenzamide?
The IUPAC name of N-(3,4-dinitrophenyl)-4-nitrobenzamide (CID 5185042) is N-(3,4-dinitrophenyl)-4-nitrobenzamide.
What is the SMILES notation for N-(3,4-dinitrophenyl)-4-nitrobenzamide?
The canonical SMILES for N-(3,4-dinitrophenyl)-4-nitrobenzamide is O=C(Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3,4-dinitrophenyl)-4-nitrobenzamide?
The InChIKey is JTFMMVDRSCILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O7/c18-13(8-1-4-10(5-2-8)15(19)20)14-9-3-6-11(16(21)22)12(7-9)17(23)24/h1-7H,(H,14,18).
What are the key properties of N-(3,4-dinitrophenyl)-4-nitrobenzamide?
N-(3,4-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-(3,4-dinitrophenyl)-4-nitrobenzamide is sourced from PubChem (CID 5185042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).