ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate

C16H19NO5 — CID 139267150

IUPACethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)CC(c2ccccc2)C1(C)[N+](=O)[O-]
InChIInChI=1S/C16H19NO5/c1-3-22-15(19)14-10-12(18)9-13(16(14,2)17(20)21)11-7-5-4-6-8-11/h4-8,13-14H,3,9-10H2,1-2H3
InChIKeyVZKZUWKZOHOSFE-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.35
Rot. Bonds4

About ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate

ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate (PubChem CID 139267150) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate
PubChem CID139267150
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)CC(c2ccccc2)C1(C)[N+](=O)[O-]
InChIInChI=1S/C16H19NO5/c1-3-22-15(19)14-10-12(18)9-13(16(14,2)17(20)21)11-7-5-4-6-8-11/h4-8,13-14H,3,9-10H2,1-2H3
InChIKeyVZKZUWKZOHOSFE-UHFFFAOYSA-N
XLogP2.35
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
ethyl (1S,6S)-4-(4-nitrophenyl)-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7411054
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
ethyl 3-[(1S,2R,3R)-3-methoxy-2-methyl-2-nitro-5-oxocyclohexyl]propanoate
CID 11108945
ethyl (3R,4R)-4-methyl-4-phenylpyrrolidine-3-carboxylate
CID 97357628
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
(2S,3R)-2-ethoxycarbonyl-5-oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 760167
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate (CID 139267150) is ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate is CCOC(=O)C1CC(=O)CC(c2ccccc2)C1(C)[N+](=O)[O-].
What is the InChIKey of ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate?
The InChIKey is VZKZUWKZOHOSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-22-15(19)14-10-12(18)9-13(16(14,2)17(20)21)11-7-5-4-6-8-11/h4-8,13-14H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate?
ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate is sourced from PubChem (CID 139267150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).