diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate

C15H18N2O8 — CID 59645465

IUPACdiethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)c1C(=O)OC
InChIInChI=1S/C15H18N2O8/c1-4-24-14(19)11(15(20)25-5-2)8-6-7-9(17(21)22)12(16)10(8)13(18)23-3/h6-7,11H,4-5,16H2,1-3H3
InChIKeyFPKMHAIGOVGCDI-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.17
Rot. Bonds7

About diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate

diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate (PubChem CID 59645465) has the molecular formula C15H18N2O8 and a molecular weight of 354.32 g/mol. Its IUPAC name is diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate
PubChem CID59645465
Molecular FormulaC15H18N2O8
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Namediethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)c1C(=O)OC
InChIInChI=1S/C15H18N2O8/c1-4-24-14(19)11(15(20)25-5-2)8-6-7-9(17(21)22)12(16)10(8)13(18)23-3/h6-7,11H,4-5,16H2,1-3H3
InChIKeyFPKMHAIGOVGCDI-UHFFFAOYSA-N
XLogP1.17
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
methyl 2-amino-3-methyl-4-nitrobenzoate
CID 131397015
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
ethanol;methyl 3-amino-2,6-difluorobenzoate;methyl 2,6-difluoro-3-nitrobenzoate
CID 162127312

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate?
The IUPAC name of diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate (CID 59645465) is diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate?
The canonical SMILES for diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(N)c1C(=O)OC.
What is the InChIKey of diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate?
The InChIKey is FPKMHAIGOVGCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O8/c1-4-24-14(19)11(15(20)25-5-2)8-6-7-9(17(21)22)12(16)10(8)13(18)23-3/h6-7,11H,4-5,16H2,1-3H3.
What are the key properties of diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate?
diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate has a molecular weight of 354.32 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate is sourced from PubChem (CID 59645465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).