3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one

C15H19NO5 — CID 107942329

IUPAC3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
SMILESCCCOC1C(=O)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19NO5/c1-4-5-20-15-12(17)8-13(15)21-14-10(3)6-9(2)7-11(14)16(18)19/h6-7,13,15H,4-5,8H2,1-3H3
InChIKeyYNWFVKHJZDIMID-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.73
Rot. Bonds6

About 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one

3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one (PubChem CID 107942329) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
PubChem CID107942329
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one
SMILESCCCOC1C(=O)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19NO5/c1-4-5-20-15-12(17)8-13(15)21-14-10(3)6-9(2)7-11(14)16(18)19/h6-7,13,15H,4-5,8H2,1-3H3
InChIKeyYNWFVKHJZDIMID-UHFFFAOYSA-N
XLogP2.73
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.73
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'}

Analyze 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-propoxy-3-(2,4,6-trimethylphenoxy)cyclobutan-1-one
CID 107942317
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-amine
CID 107943628
trans-(1S,2S)-2-(2,4-dimethyl-6-nitrophenoxy)cyclopentan-1-ol
CID 102735489
3-(4-methylphenoxy)-2-propoxycyclobutan-1-one
CID 107942231
5-bromo-2-(3-bromo-2-propoxycyclobutyl)oxy-1-methyl-3-nitrobenzene
CID 107943036
3-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
CID 107942327
2-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344736
3-(2,4-dimethyl-6-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66351124
2-(3-bromo-2,2-diethylcyclobutyl)oxy-1,5-dimethyl-3-nitrobenzene
CID 66344524
3-[(2-nitro-3-pyridinyl)oxy]-2-propoxycyclobutan-1-one
CID 107942268
3-(2-fluoro-3-methylphenoxy)-2-propoxycyclobutan-1-one
CID 107942425
2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one
CID 104675169

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one?
The IUPAC name of 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one (CID 107942329) is 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one.
What is the SMILES notation for 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one?
The canonical SMILES for 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one is CCCOC1C(=O)CC1Oc1c(C)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one?
The InChIKey is YNWFVKHJZDIMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-5-20-15-12(17)8-13(15)21-14-10(3)6-9(2)7-11(14)16(18)19/h6-7,13,15H,4-5,8H2,1-3H3.
What are the key properties of 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one?
3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one has a molecular weight of 293.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-6-nitrophenoxy)-2-propoxycyclobutan-1-one is sourced from PubChem (CID 107942329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).