2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one

C12H13NO6 — CID 104673469

IUPAC2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1OC1CC(=O)C1OC
InChIInChI=1S/C12H13NO6/c1-17-10-5-7(13(15)16)3-4-9(10)19-11-6-8(14)12(11)18-2/h3-5,11-12H,6H2,1-2H3
InChIKeyYGLYKUBGVDSFOC-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.34
Rot. Bonds5

About 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one

2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one (PubChem CID 104673469) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one.

Molecular Properties

Compound Name2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one
PubChem CID104673469
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one
SMILESCOc1cc([N+](=O)[O-])ccc1OC1CC(=O)C1OC
InChIInChI=1S/C12H13NO6/c1-17-10-5-7(13(15)16)3-4-9(10)19-11-6-8(14)12(11)18-2/h3-5,11-12H,6H2,1-2H3
InChIKeyYGLYKUBGVDSFOC-UHFFFAOYSA-N
XLogP1.34
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.34
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'}

Analyze 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-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-methoxy-3-(2-nitrophenoxy)cyclobutan-1-one
CID 104673346
trans-(1S,2S)-2-(2-methoxy-4-nitrophenoxy)-N,N-dimethylcyclobutan-1-amine
CID 176696572
2-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one
CID 104675169
trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66352664
2-ethoxy-3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 104676461
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
3,5-bis(2-methoxy-4-nitrophenoxy)aniline
CID 87090189
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
3-(2-methoxy-4-nitroanilino)pyrrolidine-2,5-dione
CID 62881212

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one?
The IUPAC name of 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one (CID 104673469) is 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one.
What is the SMILES notation for 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one?
The canonical SMILES for 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one is COc1cc([N+](=O)[O-])ccc1OC1CC(=O)C1OC.
What is the InChIKey of 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one?
The InChIKey is YGLYKUBGVDSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-17-10-5-7(13(15)16)3-4-9(10)19-11-6-8(14)12(11)18-2/h3-5,11-12H,6H2,1-2H3.
What are the key properties of 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one?
2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one has a molecular weight of 267.24 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(2-methoxy-4-nitrophenoxy)cyclobutan-1-one is sourced from PubChem (CID 104673469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).