diethyl 2-(4-methyl-2-nitrophenyl)propanedioate

C14H17NO6 — CID 15892661

IUPACdiethyl 2-(4-methyl-2-nitrophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-4-20-13(16)12(14(17)21-5-2)10-7-6-9(3)8-11(10)15(18)19/h6-8,12H,4-5H2,1-3H3
InChIKeyPJIFECYDVANBAB-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.11
Rot. Bonds6

About diethyl 2-(4-methyl-2-nitrophenyl)propanedioate

diethyl 2-(4-methyl-2-nitrophenyl)propanedioate (PubChem CID 15892661) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is diethyl 2-(4-methyl-2-nitrophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methyl-2-nitrophenyl)propanedioate
PubChem CID15892661
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namediethyl 2-(4-methyl-2-nitrophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-4-20-13(16)12(14(17)21-5-2)10-7-6-9(3)8-11(10)15(18)19/h6-8,12H,4-5H2,1-3H3
InChIKeyPJIFECYDVANBAB-UHFFFAOYSA-N
XLogP2.11
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.11
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

diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate
CID 59645465
1-(4-methyl-2-nitrophenyl)propane-1,3-diamine
CID 22013780
ethyl 2-chloro-3-(5-methyl-2-nitrophenyl)propanoate
CID 112557914
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
dimethyl 2-(4-formyl-2-nitrophenyl)propanedioate
CID 131637549
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate
CID 7158796
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methyl-2-nitrophenyl)propanedioate?
The IUPAC name of diethyl 2-(4-methyl-2-nitrophenyl)propanedioate (CID 15892661) is diethyl 2-(4-methyl-2-nitrophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-methyl-2-nitrophenyl)propanedioate?
The canonical SMILES for diethyl 2-(4-methyl-2-nitrophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-(4-methyl-2-nitrophenyl)propanedioate?
The InChIKey is PJIFECYDVANBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-4-20-13(16)12(14(17)21-5-2)10-7-6-9(3)8-11(10)15(18)19/h6-8,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(4-methyl-2-nitrophenyl)propanedioate?
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate has a molecular weight of 295.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methyl-2-nitrophenyl)propanedioate is sourced from PubChem (CID 15892661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).