dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate

C17H13N3O9 — CID 5094834

IUPACdimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C17H13N3O9/c1-28-16(22)9-5-10(17(23)29-2)7-11(6-9)18-15(21)13-4-3-12(19(24)25)8-14(13)20(26)27/h3-8H,1-2H3,(H,18,21)
InChIKeyUBKVNNFSGDBGPZ-UHFFFAOYSA-N
MW403.30 g/mol
LogP2.33
Rot. Bonds6

About dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 5094834) has the molecular formula C17H13N3O9 and a molecular weight of 403.30 g/mol. Its IUPAC name is dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID5094834
Molecular FormulaC17H13N3O9
Molecular Weight403.30 g/mol
Exact Mass403.07
IUPAC Namedimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C17H13N3O9/c1-28-16(22)9-5-10(17(23)29-2)7-11(6-9)18-15(21)13-4-3-12(19(24)25)8-14(13)20(26)27/h3-8H,1-2H3,(H,18,21)
InChIKeyUBKVNNFSGDBGPZ-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-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 47845357
dimethyl 5-[(5-chloro-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 1358921
dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 17358902
methyl 4-[(4-ethylphenyl)carbamoyl]-3-nitrobenzoate
CID 175595021
N-[4-[4-[(2,4-dinitrobenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]-2,4-dinitrobenzamide
CID 3643668
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
N-[4-(difluoromethoxy)phenyl]-2,4-dinitrobenzamide
CID 2315816
N-[4-[3-[4-[(2,4-dinitrobenzoyl)amino]phenoxy]phenoxy]phenyl]-2,4-dinitrobenzamide
CID 3095747
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate (CID 5094834) is dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is UBKVNNFSGDBGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O9/c1-28-16(22)9-5-10(17(23)29-2)7-11(6-9)18-15(21)13-4-3-12(19(24)25)8-14(13)20(26)27/h3-8H,1-2H3,(H,18,21).
What are the key properties of dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-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 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 5094834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).