methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate

C16H21NO6 — CID 10519939

IUPACmethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate
SMILESCOC(=O)C(CCC(C)=O)(C(C)c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H21NO6/c1-11(18)9-10-16(17(20)21,15(19)23-4)12(2)13-5-7-14(22-3)8-6-13/h5-8,12H,9-10H2,1-4H3
InChIKeyUFPSVIBGNLWOIO-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.36
Rot. Bonds8

About methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate

methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate (PubChem CID 10519939) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate
PubChem CID10519939
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Namemethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate
SMILESCOC(=O)C(CCC(C)=O)(C(C)c1ccc(OC)cc1)[N+](=O)[O-]
InChIInChI=1S/C16H21NO6/c1-11(18)9-10-16(17(20)21,15(19)23-4)12(2)13-5-7-14(22-3)8-6-13/h5-8,12H,9-10H2,1-4H3
InChIKeyUFPSVIBGNLWOIO-UHFFFAOYSA-N
XLogP2.36
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

dimethyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitropentanedioate
CID 10593156
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
6-(4-methoxyphenyl)heptan-2-one
CID 101408915
methyl 2-acetylsulfanyl-2-(4-methoxyphenyl)acetate
CID 10934044
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
CID 54163355
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
3-(4-methoxyphenyl)-3-nitropropanethioic S-acid
CID 87676468
methyl 2-hydroxy-3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644811
ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 56652475

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate?
The IUPAC name of methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate (CID 10519939) is methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate.
What is the SMILES notation for methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate?
The canonical SMILES for methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate is COC(=O)C(CCC(C)=O)(C(C)c1ccc(OC)cc1)[N+](=O)[O-].
What is the InChIKey of methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate?
The InChIKey is UFPSVIBGNLWOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-11(18)9-10-16(17(20)21,15(19)23-4)12(2)13-5-7-14(22-3)8-6-13/h5-8,12H,9-10H2,1-4H3.
What are the key properties of methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate?
methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate has a molecular weight of 323.35 g/mol, XLogP of 2.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methoxyphenyl)ethyl]-2-nitro-5-oxohexanoate is sourced from PubChem (CID 10519939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).