dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate

C13H15NO6 — CID 19027104

IUPACdimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO6/c1-8(11(12(15)19-2)13(16)20-3)9-4-6-10(7-5-9)14(17)18/h4-8,11H,1-3H3
InChIKeyFPIWXYNETIXWNS-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.66
Rot. Bonds5

About dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate

dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate (PubChem CID 19027104) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
PubChem CID19027104
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namedimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO6/c1-8(11(12(15)19-2)13(16)20-3)9-4-6-10(7-5-9)14(17)18/h4-8,11H,1-3H3
InChIKeyFPIWXYNETIXWNS-UHFFFAOYSA-N
XLogP1.66
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
dimethyl 2-[2-(tert-butylamino)-1-(4-nitrophenyl)-2-oxoethyl]propanedioate
CID 11372009
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate (CID 19027104) is dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate is COC(=O)C(C(=O)OC)C(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate?
The InChIKey is FPIWXYNETIXWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-8(11(12(15)19-2)13(16)20-3)9-4-6-10(7-5-9)14(17)18/h4-8,11H,1-3H3.
What are the key properties of dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate?
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate has a molecular weight of 281.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate is sourced from PubChem (CID 19027104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).