diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate

C15H19NO7 — CID 59504548

IUPACdiethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
SMILES[2H]C([2H])(c1cc(OC)ccc1[N+](=O)[O-])C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H19NO7/c1-4-22-14(17)12(15(18)23-5-2)9-10-8-11(21-3)6-7-13(10)16(19)20/h6-8,12H,4-5,9H2,1-3H3/i9D2
InChIKeyLGISUYOZEMNFDN-KNXIQCGSSA-N
MW327.33 g/mol
LogP1.89
Rot. Bonds8

About diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate

diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate (PubChem CID 59504548) has the molecular formula C15H19NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
PubChem CID59504548
Molecular FormulaC15H19NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namediethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
SMILES[2H]C([2H])(c1cc(OC)ccc1[N+](=O)[O-])C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H19NO7/c1-4-22-14(17)12(15(18)23-5-2)9-10-8-11(21-3)6-7-13(10)16(19)20/h6-8,12H,4-5,9H2,1-3H3/i9D2
InChIKeyLGISUYOZEMNFDN-KNXIQCGSSA-N
XLogP1.89
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.89
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

ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
ethyl N-(5-methoxy-2-nitrophenyl)-N-methylcarbamate
CID 141127890
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
(4S)-2-ethoxy-4-(4-methoxy-2-nitrophenyl)pent-1-en-3-one
CID 144958620
ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 175399041
(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
CID 166335315
propyl N-(5-methoxy-2-nitrophenyl)carbamate
CID 3109726
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate (CID 59504548) is diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate is [2H]C([2H])(c1cc(OC)ccc1[N+](=O)[O-])C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate?
The InChIKey is LGISUYOZEMNFDN-KNXIQCGSSA-N. The full InChI is InChI=1S/C15H19NO7/c1-4-22-14(17)12(15(18)23-5-2)9-10-8-11(21-3)6-7-13(10)16(19)20/h6-8,12H,4-5,9H2,1-3H3/i9D2.
What are the key properties of diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate?
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate has a molecular weight of 327.33 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate is sourced from PubChem (CID 59504548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).