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

C12H13NO5 — CID 113439855

IUPAC2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one
SMILESCCOC1C(=O)CC1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c1-2-17-12-10(14)7-11(12)18-9-5-3-4-8(6-9)13(15)16/h3-6,11-12H,2,7H2,1H3
InChIKeyNTZMQOMZNJATNX-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.72
Rot. Bonds5

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

2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one (PubChem CID 113439855) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one.

Molecular Properties

Compound Name2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one
PubChem CID113439855
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one
SMILESCCOC1C(=O)CC1Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c1-2-17-12-10(14)7-11(12)18-9-5-3-4-8(6-9)13(15)16/h3-6,11-12H,2,7H2,1H3
InChIKeyNTZMQOMZNJATNX-UHFFFAOYSA-N
XLogP1.72
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.72
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 2-ethoxy-3-(3-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-ethoxy-3-(2-methyl-5-nitrophenoxy)cyclobutan-1-one
CID 104675169
3-(3-bromophenoxy)-2-propoxycyclobutan-1-one
CID 107942210
3-(3-chloro-4-fluorophenoxy)-2-ethoxycyclobutan-1-one
CID 104675215
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-3-nitrobenzene
CID 66346535
2-(3-nitrophenoxy)cyclopentan-1-ol
CID 60878979
2-methoxy-3-(3-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 104674385
methyl (3R,4S)-4-(3-nitrophenoxy)pyrrolidine-3-carboxylate
CID 142424397
1-(3-bromo-2,2-dimethylcyclobutyl)oxy-3-nitrobenzene
CID 66346117
ethane;4-(3-nitrophenoxy)piperidine
CID 156721949
3-(2-chloro-6-fluorophenoxy)-2-ethoxycyclobutan-1-one
CID 104675258
CID 162317820
CID 162317820
diethyl (3-nitrophenyl) phosphate
CID 521179

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one?
The IUPAC name of 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one (CID 113439855) is 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one.
What is the SMILES notation for 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one?
The canonical SMILES for 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one is CCOC1C(=O)CC1Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one?
The InChIKey is NTZMQOMZNJATNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-17-12-10(14)7-11(12)18-9-5-3-4-8(6-9)13(15)16/h3-6,11-12H,2,7H2,1H3.
What are the key properties of 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one?
2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one has a molecular weight of 251.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(3-nitrophenoxy)cyclobutan-1-one is sourced from PubChem (CID 113439855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).