3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one

C14H16ClNO4 — CID 66367222

IUPAC3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClNO4/c1-3-14(4-2)12(17)8-13(14)20-11-6-5-9(15)7-10(11)16(18)19/h5-7,13H,3-4,8H2,1-2H3
InChIKeyVSEKABRYQGTLMT-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.77
Rot. Bonds5

About 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one

3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one (PubChem CID 66367222) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one
PubChem CID66367222
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClNO4/c1-3-14(4-2)12(17)8-13(14)20-11-6-5-9(15)7-10(11)16(18)19/h5-7,13H,3-4,8H2,1-2H3
InChIKeyVSEKABRYQGTLMT-UHFFFAOYSA-N
XLogP3.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,2-diethyl-3-(4-methoxy-3-nitrophenoxy)cyclobutan-1-one
CID 103202314
3-(2,5-difluoro-4-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 66366439
3-(4-chloro-2-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-amine
CID 66359421
2-(3-bromo-2,2-diethylcyclobutyl)oxy-4-chloro-1-nitrobenzene
CID 66344119
3-chloro-1-(4-chloro-2-nitrophenoxy)spiro[3.4]octane
CID 66343835
2,2-diethyl-3-(2-methoxy-4-methylphenoxy)cyclobutan-1-one
CID 66366795
3-(2,5-dimethyl-4-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-one
CID 66368090
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
4-(4-chloro-2-nitrophenoxy)-1-methylpiperidine
CID 130270636
4-bromo-1-(3-bromo-2,2-diethylcyclobutyl)oxy-2-nitrobenzene
CID 66344134
[4-(4-chloro-2-nitrophenoxy)cyclohexyl]methanol
CID 106825751
1-(3-bromo-2,2-diethylcyclobutyl)oxy-4-fluoro-2-nitrobenzene
CID 66343915

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one?
The IUPAC name of 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one (CID 66367222) is 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one.
What is the SMILES notation for 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one?
The canonical SMILES for 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one is CCC1(CC)C(=O)CC1Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one?
The InChIKey is VSEKABRYQGTLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-3-14(4-2)12(17)8-13(14)20-11-6-5-9(15)7-10(11)16(18)19/h5-7,13H,3-4,8H2,1-2H3.
What are the key properties of 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one?
3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one has a molecular weight of 297.74 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitrophenoxy)-2,2-diethylcyclobutan-1-one is sourced from PubChem (CID 66367222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).