N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide

C21H16N4O6 — CID 4607530

IUPACN-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O6/c1-13-2-7-16(22-20(26)14-3-8-17(9-4-14)24(28)29)12-19(13)23-21(27)15-5-10-18(11-6-15)25(30)31/h2-12H,1H3,(H,22,26)(H,23,27)
InChIKeyFNYSZVAPCUXAQF-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.32
Rot. Bonds6

About N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide

N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide (PubChem CID 4607530) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
PubChem CID4607530
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC NameN-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O6/c1-13-2-7-16(22-20(26)14-3-8-17(9-4-14)24(28)29)12-19(13)23-21(27)15-5-10-18(11-6-15)25(30)31/h2-12H,1H3,(H,22,26)(H,23,27)
InChIKeyFNYSZVAPCUXAQF-UHFFFAOYSA-N
XLogP4.32
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
N-(5-cyclopropyl-2-methylphenyl)-4-nitrobenzamide
CID 126649145
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
N-(5-acetamido-2-chlorophenyl)-4-nitrobenzamide
CID 47064408
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
4-(chloromethyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 22291073
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide (CID 4607530) is N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide is Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is FNYSZVAPCUXAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6/c1-13-2-7-16(22-20(26)14-3-8-17(9-4-14)24(28)29)12-19(13)23-21(27)15-5-10-18(11-6-15)25(30)31/h2-12H,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide?
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 420.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 4607530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).