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

C18H15N3O10 — CID 17358902

IUPACdimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C18H15N3O10/c1-29-17(23)10-5-11(18(24)30-2)7-12(6-10)19-16(22)9-31-15-4-3-13(20(25)26)8-14(15)21(27)28/h3-8H,9H2,1-2H3,(H,19,22)
InChIKeyTZBIBPZLJWSGEY-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.09
Rot. Bonds8

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

dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 17358902) has the molecular formula C18H15N3O10 and a molecular weight of 433.33 g/mol. Its IUPAC name is dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID17358902
Molecular FormulaC18H15N3O10
Molecular Weight433.33 g/mol
Exact Mass433.08
IUPAC Namedimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C18H15N3O10/c1-29-17(23)10-5-11(18(24)30-2)7-12(6-10)19-16(22)9-31-15-4-3-13(20(25)26)8-14(15)21(27)28/h3-8H,9H2,1-2H3,(H,19,22)
InChIKeyTZBIBPZLJWSGEY-UHFFFAOYSA-N
XLogP2.09
TPSA177.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-(3,5-dichloro-4-hydroxyphenyl)-2-(2,4-dinitrophenoxy)acetamide
CID 17359401
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
N-tert-butyl-4-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzamide
CID 17359066
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
2-(2,4-dinitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 17359083
N-(2-cyanophenyl)-2-(2,4-dinitrophenoxy)acetamide
CID 17359267
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
2-(2-methyl-4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 19237183
methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122780
dimethyl 5-[[2-(2-acetamidophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7867251

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate (CID 17358902) is dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is TZBIBPZLJWSGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O10/c1-29-17(23)10-5-11(18(24)30-2)7-12(6-10)19-16(22)9-31-15-4-3-13(20(25)26)8-14(15)21(27)28/h3-8H,9H2,1-2H3,(H,19,22).
What are the key properties of dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 433.33 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(2,4-dinitrophenoxy)acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17358902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).