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

C17H13N3O9 — CID 101208007

IUPACdimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O9/c1-28-16(22)12-4-3-5-13(17(23)29-2)14(12)18-15(21)9-6-10(19(24)25)8-11(7-9)20(26)27/h3-8H,1-2H3,(H,18,21)
InChIKeyNANKWAIPHJJWQD-UHFFFAOYSA-N
MW403.30 g/mol
LogP2.33
Rot. Bonds6

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

dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 101208007) has the molecular formula C17H13N3O9 and a molecular weight of 403.30 g/mol. Its IUPAC name is dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID101208007
Molecular FormulaC17H13N3O9
Molecular Weight403.30 g/mol
Exact Mass403.07
IUPAC Namedimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O9/c1-28-16(22)12-4-3-5-13(17(23)29-2)14(12)18-15(21)9-6-10(19(24)25)8-11(7-9)20(26)27/h3-8H,1-2H3,(H,18,21)
InChIKeyNANKWAIPHJJWQD-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

methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
methyl 3-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 3938037
methyl 3-[(4-hydroxy-2-oxochromen-3-yl)carbamoyl]-5-nitrobenzoate
CID 54738234
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate (CID 101208007) is dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OC)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is NANKWAIPHJJWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O9/c1-28-16(22)12-4-3-5-13(17(23)29-2)14(12)18-15(21)9-6-10(19(24)25)8-11(7-9)20(26)27/h3-8H,1-2H3,(H,18,21).
What are the key properties of dimethyl 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 2-[(3,5-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 2-[(3,5-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 101208007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).