3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one

C15H19NO4 — CID 66368090

IUPAC3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one
SMILESCCC1(C)C(=O)CC1Oc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H19NO4/c1-5-15(4)13(17)8-14(15)20-12-7-9(2)11(16(18)19)6-10(12)3/h6-7,14H,5,8H2,1-4H3
InChIKeyWXMRDELQLHYEGW-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.35
Rot. Bonds4

About 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one

3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one (PubChem CID 66368090) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one.

Molecular Properties

Compound Name3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one
PubChem CID66368090
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one
SMILESCCC1(C)C(=O)CC1Oc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H19NO4/c1-5-15(4)13(17)8-14(15)20-12-7-9(2)11(16(18)19)6-10(12)3/h6-7,14H,5,8H2,1-4H3
InChIKeyWXMRDELQLHYEGW-UHFFFAOYSA-N
XLogP3.35
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.35
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

3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66352455
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-diethylcyclobutan-1-amine
CID 66352230
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66352678
3-(4-bromo-2-methylphenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66368493
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418254
3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 66367222
2-ethyl-3-(2-fluoro-5-methylphenoxy)-2-methylcyclobutan-1-one
CID 66367067
3-(2,6-dimethylphenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66366568
3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 66366439
2-ethyl-3-(2-ethylphenoxy)-2-methylcyclobutan-1-one
CID 66368471
3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66367646
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-2-fluoro-5-methyl-4-nitrobenzene
CID 114418256

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one?
The IUPAC name of 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one (CID 66368090) is 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one.
What is the SMILES notation for 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one?
The canonical SMILES for 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one is CCC1(C)C(=O)CC1Oc1cc(C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one?
The InChIKey is WXMRDELQLHYEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-15(4)13(17)8-14(15)20-12-7-9(2)11(16(18)19)6-10(12)3/h6-7,14H,5,8H2,1-4H3.
What are the key properties of 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one?
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one has a molecular weight of 277.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one is sourced from PubChem (CID 66368090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).