diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate

C15H19NO6 — CID 13119616

IUPACdiethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
SMILESCCOC(=O)C(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C15H19NO6/c1-4-21-13(17)15(3,14(18)22-5-2)10-11-7-6-8-12(9-11)16(19)20/h6-9H,4-5,10H2,1-3H3
InChIKeyWRJUQKBZLHWJQO-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.27
Rot. Bonds7

About diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate

diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate (PubChem CID 13119616) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
PubChem CID13119616
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namediethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate
SMILESCCOC(=O)C(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C15H19NO6/c1-4-21-13(17)15(3,14(18)22-5-2)10-11-7-6-8-12(9-11)16(19)20/h6-9H,4-5,10H2,1-3H3
InChIKeyWRJUQKBZLHWJQO-UHFFFAOYSA-N
XLogP2.27
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.27
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

ethyl 2-methyl-2-[(3-nitrophenyl)methyl]but-3-enoate
CID 102639035
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
1-(2-methoxy-2-methylpropyl)-3-nitrobenzene
CID 14316807
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate (CID 13119616) is diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate is CCOC(=O)C(C)(Cc1cccc([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate?
The InChIKey is WRJUQKBZLHWJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-4-21-13(17)15(3,14(18)22-5-2)10-11-7-6-8-12(9-11)16(19)20/h6-9H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate?
diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate has a molecular weight of 309.32 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[(3-nitrophenyl)methyl]propanedioate is sourced from PubChem (CID 13119616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).