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

C15H19NO5 — CID 103202314

IUPAC2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1Oc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO5/c1-4-15(5-2)13(17)9-14(15)21-10-6-7-12(20-3)11(8-10)16(18)19/h6-8,14H,4-5,9H2,1-3H3
InChIKeyIJJRGZNOMFAUAT-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.13
Rot. Bonds6

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

2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one (PubChem CID 103202314) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one.

Molecular Properties

Compound Name2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one
PubChem CID103202314
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1Oc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19NO5/c1-4-15(5-2)13(17)9-14(15)21-10-6-7-12(20-3)11(8-10)16(18)19/h6-8,14H,4-5,9H2,1-3H3
InChIKeyIJJRGZNOMFAUAT-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one?
The IUPAC name of 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one (CID 103202314) is 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one.
What is the SMILES notation for 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one?
The canonical SMILES for 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one is CCC1(CC)C(=O)CC1Oc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one?
The InChIKey is IJJRGZNOMFAUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-15(5-2)13(17)9-14(15)21-10-6-7-12(20-3)11(8-10)16(18)19/h6-8,14H,4-5,9H2,1-3H3.
What are the key properties of 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one?
2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one has a molecular weight of 293.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one is sourced from PubChem (CID 103202314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).