methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate

C15H17NO5 — CID 44721187

IUPACmethyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate
SMILESCOC(=O)C(C1CCCC(=O)C1c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-21-15(18)14(16(19)20)11-8-5-9-12(17)13(11)10-6-3-2-4-7-10/h2-4,6-7,11,13-14H,5,8-9H2,1H3
InChIKeyPLXKYVIKJUOOOZ-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate

methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate (PubChem CID 44721187) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate
PubChem CID44721187
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate
SMILESCOC(=O)C(C1CCCC(=O)C1c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-21-15(18)14(16(19)20)11-8-5-9-12(17)13(11)10-6-3-2-4-7-10/h2-4,6-7,11,13-14H,5,8-9H2,1H3
InChIKeyPLXKYVIKJUOOOZ-UHFFFAOYSA-N
XLogP1.96
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.96
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

tert-butyl N-[(3-oxo-2-phenylcyclohexyl)methyl]carbamate
CID 112757460
tert-butyl N-[[(1S,2R)-3-oxo-2-phenylcyclohexyl]methyl]carbamate
CID 124676163
2,3-diphenylcyclododecane-1,4-dione
CID 101032541
ethyl 2-(2-bromo-3-oxocyclopentyl)-2-nitroacetate
CID 10565694
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
methyl 2-(benzylamino)-2-cyclopropylacetate
CID 61310357
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
trans-(2R,3S)-2-phenyl-3-[(E)-3-trimethylsilylprop-2-enyl]cyclohexan-1-one
CID 134968226
ethyl 2-methyl-2-nitro-5-oxo-3-phenylcyclohexane-1-carboxylate
CID 139267150
ethyl (2R)-2-[(1S,2R)-2-nitrocyclopentyl]-2-phenylacetate
CID 135017267
ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91741060
methyl 2-[2-(2-nitrocyclohexyl)butanoylamino]-3-phenylpropanoate
CID 77484275

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate?
The IUPAC name of methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate (CID 44721187) is methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate.
What is the SMILES notation for methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate?
The canonical SMILES for methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate is COC(=O)C(C1CCCC(=O)C1c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate?
The InChIKey is PLXKYVIKJUOOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-21-15(18)14(16(19)20)11-8-5-9-12(17)13(11)10-6-3-2-4-7-10/h2-4,6-7,11,13-14H,5,8-9H2,1H3.
What are the key properties of methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate?
methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate has a molecular weight of 291.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-2-(3-oxo-2-phenylcyclohexyl)acetate is sourced from PubChem (CID 44721187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).