dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate

C17H13N3O9 — CID 3325308

IUPACdimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O9/c1-28-16(22)9-3-5-11(17(23)29-2)13(7-9)18-15(21)12-6-4-10(19(24)25)8-14(12)20(26)27/h3-8H,1-2H3,(H,18,21)
InChIKeyJMNYBNQATKWVBT-UHFFFAOYSA-N
MW403.30 g/mol
LogP2.33
Rot. Bonds6

About dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate (PubChem CID 3325308) has the molecular formula C17H13N3O9 and a molecular weight of 403.30 g/mol. Its IUPAC name is dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
PubChem CID3325308
Molecular FormulaC17H13N3O9
Molecular Weight403.30 g/mol
Exact Mass403.07
IUPAC Namedimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O9/c1-28-16(22)9-3-5-11(17(23)29-2)13(7-9)18-15(21)12-6-4-10(19(24)25)8-14(12)20(26)27/h3-8H,1-2H3,(H,18,21)
InChIKeyJMNYBNQATKWVBT-UHFFFAOYSA-N
XLogP2.33
TPSA167.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1351875
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108513485
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 1371219
N-(2-ethylphenyl)-2,4-dinitrobenzamide
CID 4582085

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate (CID 3325308) is dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is JMNYBNQATKWVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O9/c1-28-16(22)9-3-5-11(17(23)29-2)13(7-9)18-15(21)12-6-4-10(19(24)25)8-14(12)20(26)27/h3-8H,1-2H3,(H,18,21).
What are the key properties of dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 403.30 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3325308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).