3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide

C20H16N4O5 — CID 3098044

IUPAC3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O5/c1-13-5-2-3-8-17(13)22-20(25)14-6-4-7-15(11-14)21-18-10-9-16(23(26)27)12-19(18)24(28)29/h2-12,21H,1H3,(H,22,25)
InChIKeyRYNTUUALZWVOAF-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.81
Rot. Bonds6

About 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide

3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide (PubChem CID 3098044) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
PubChem CID3098044
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide
SMILESCc1ccccc1NC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H16N4O5/c1-13-5-2-3-8-17(13)22-20(25)14-6-4-7-15(11-14)21-18-10-9-16(23(26)27)12-19(18)24(28)29/h2-12,21H,1H3,(H,22,25)
InChIKeyRYNTUUALZWVOAF-UHFFFAOYSA-N
XLogP4.81
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.81
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

1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone
CID 170860355
N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
CID 5152612
N-(2-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)anilino]benzamide
CID 143133205
N-(2-methylphenyl)-3-(4-nitrophenoxy)benzamide
CID 2989529
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-amino-N-(2-methylphenyl)-4-nitrobenzamide
CID 62682473
N-(2-chloro-4-nitrophenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792492

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide?
The IUPAC name of 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide (CID 3098044) is 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide.
What is the SMILES notation for 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide?
The canonical SMILES for 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide is Cc1ccccc1NC(=O)c1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide?
The InChIKey is RYNTUUALZWVOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-13-5-2-3-8-17(13)22-20(25)14-6-4-7-15(11-14)21-18-10-9-16(23(26)27)12-19(18)24(28)29/h2-12,21H,1H3,(H,22,25).
What are the key properties of 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide?
3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide has a molecular weight of 392.37 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 3098044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).