ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate

C18H19NO4 — CID 132609228

IUPACethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
SMILESCCOC(=O)C(C)(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H19NO4/c1-3-23-17(20)18(2,19(21)22)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3
InChIKeyWNYMTFJFGDYJJS-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.42
Rot. Bonds6

About ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate

ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate (PubChem CID 132609228) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
PubChem CID132609228
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
SMILESCCOC(=O)C(C)(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H19NO4/c1-3-23-17(20)18(2,19(21)22)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3
InChIKeyWNYMTFJFGDYJJS-UHFFFAOYSA-N
XLogP3.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
CID 177423158
CID 177423158
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
CID 86177391
ethyl 5-hydroxy-2,2,4-trimethyl-3-oxo-5-phenylpentanoate
CID 102242841
ethyl N-(2,2-dibromo-2-nitro-1-phenylethyl)carbamate
CID 56651777
potassium 4-(2-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxo-1-phenylpropyl)-2,6-ditert-butylphenolate
CID 101466425
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl 2-fluoro-2-nitro-2-phenylsulfanylacetate
CID 13499024
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate?
The IUPAC name of ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate (CID 132609228) is ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate.
What is the SMILES notation for ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate?
The canonical SMILES for ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate is CCOC(=O)C(C)(C(c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate?
The InChIKey is WNYMTFJFGDYJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-23-17(20)18(2,19(21)22)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate?
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate has a molecular weight of 313.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate is sourced from PubChem (CID 132609228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).