2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide

C17H16N4O6 — CID 134843322

IUPAC2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCNC(=O)c2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O6/c1-10-12(5-3-7-14(10)20(24)25)16(22)18-9-19-17(23)13-6-4-8-15(11(13)2)21(26)27/h3-8H,9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyYLWUMAGTXGEUQR-UHFFFAOYSA-N
MW372.34 g/mol
LogP2.24
Rot. Bonds6

About 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide

2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide (PubChem CID 134843322) has the molecular formula C17H16N4O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
PubChem CID134843322
Molecular FormulaC17H16N4O6
Molecular Weight372.34 g/mol
Exact Mass372.11
IUPAC Name2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCNC(=O)c2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O6/c1-10-12(5-3-7-14(10)20(24)25)16(22)18-9-19-17(23)13-6-4-8-15(11(13)2)21(26)27/h3-8H,9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyYLWUMAGTXGEUQR-UHFFFAOYSA-N
XLogP2.24
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 4785770
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
CID 111451536

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide (CID 134843322) is 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide is Cc1c(C(=O)NCNC(=O)c2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
The InChIKey is YLWUMAGTXGEUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6/c1-10-12(5-3-7-14(10)20(24)25)16(22)18-9-19-17(23)13-6-4-8-15(11(13)2)21(26)27/h3-8H,9H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide?
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide has a molecular weight of 372.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 134843322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).