diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate

C14H17NO7 — CID 174484705

IUPACdiethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
SMILESCCOC(=O)C(Oc1cccc([N+](=O)[O-])c1C)C(=O)OCC
InChIInChI=1S/C14H17NO7/c1-4-20-13(16)12(14(17)21-5-2)22-11-8-6-7-10(9(11)3)15(18)19/h6-8,12H,4-5H2,1-3H3
InChIKeyUXDOQSWWSXARJA-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.78
Rot. Bonds7

About diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate

diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate (PubChem CID 174484705) has the molecular formula C14H17NO7 and a molecular weight of 311.29 g/mol. Its IUPAC name is diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
PubChem CID174484705
Molecular FormulaC14H17NO7
Molecular Weight311.29 g/mol
Exact Mass311.10
IUPAC Namediethyl 2-(2-methyl-3-nitrophenoxy)propanedioate
SMILESCCOC(=O)C(Oc1cccc([N+](=O)[O-])c1C)C(=O)OCC
InChIInChI=1S/C14H17NO7/c1-4-20-13(16)12(14(17)21-5-2)22-11-8-6-7-10(9(11)3)15(18)19/h6-8,12H,4-5H2,1-3H3
InChIKeyUXDOQSWWSXARJA-UHFFFAOYSA-N
XLogP1.78
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2-methyl-3-nitrophenoxy)pentan-3-one
CID 64867168
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550
(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide
CID 63041100
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
CID 13192797

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate?
The IUPAC name of diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate (CID 174484705) is diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate.
What is the SMILES notation for diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate?
The canonical SMILES for diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate is CCOC(=O)C(Oc1cccc([N+](=O)[O-])c1C)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate?
The InChIKey is UXDOQSWWSXARJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO7/c1-4-20-13(16)12(14(17)21-5-2)22-11-8-6-7-10(9(11)3)15(18)19/h6-8,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate?
diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate has a molecular weight of 311.29 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methyl-3-nitrophenoxy)propanedioate is sourced from PubChem (CID 174484705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).