2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one

C13H15NO5 — CID 104675169

IUPAC2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one
SMILESCCOC1C(=O)CC1Oc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H15NO5/c1-3-18-13-10(15)7-12(13)19-11-6-9(14(16)17)5-4-8(11)2/h4-6,12-13H,3,7H2,1-2H3
InChIKeyCFVUEEBJWVOMNW-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.03
Rot. Bonds5

About 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one

2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one (PubChem CID 104675169) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one.

Molecular Properties

Compound Name2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one
PubChem CID104675169
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one
SMILESCCOC1C(=O)CC1Oc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H15NO5/c1-3-18-13-10(15)7-12(13)19-11-6-9(14(16)17)5-4-8(11)2/h4-6,12-13H,3,7H2,1-2H3
InChIKeyCFVUEEBJWVOMNW-UHFFFAOYSA-N
XLogP2.03
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.03
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

2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one
CID 113439855
3-(2-methyl-5-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943559
2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one
CID 104673469
3-(2-methyl-5-nitrophenoxy)azetidine
CID 62785560
3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
CID 107942327
2,2-diethyl-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-ol
CID 66343737
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
CID 107942329
2-(2,2-diethoxyethoxy)-1-methyl-4-nitrobenzene
CID 15480471
3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
CID 107942268
2-cyclopropyloxy-1-ethyl-4-nitrobenzene
CID 59026367
2-ethoxy-3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 104676461
1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
CID 113439946

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one?
The IUPAC name of 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one (CID 104675169) is 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one.
What is the SMILES notation for 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one?
The canonical SMILES for 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one is CCOC1C(=O)CC1Oc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one?
The InChIKey is CFVUEEBJWVOMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-3-18-13-10(15)7-12(13)19-11-6-9(14(16)17)5-4-8(11)2/h4-6,12-13H,3,7H2,1-2H3.
What are the key properties of 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one?
2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one has a molecular weight of 265.26 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one is sourced from PubChem (CID 104675169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).