2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one

C14H17NO3 — CID 81416538

IUPAC2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO3/c1-3-14(4-2)12(9-13(14)16)10-5-7-11(8-6-10)15(17)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyGQSNLMAMZCCFNA-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.46
Rot. Bonds4

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

2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one (PubChem CID 81416538) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one.

Molecular Properties

Compound Name2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
PubChem CID81416538
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
SMILESCCC1(CC)C(=O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO3/c1-3-14(4-2)12(9-13(14)16)10-5-7-11(8-6-10)15(17)18/h5-8,12H,3-4,9H2,1-2H3
InChIKeyGQSNLMAMZCCFNA-UHFFFAOYSA-N
XLogP3.46
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2-diethyl-3-(4-nitrophenyl)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-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095
3-(2-bromo-5-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 103013102
2,2-dimethyl-3-(4-nitrophenyl)-N-propylcyclobutan-1-amine
CID 81416896
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7392901
2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7112397
8-methyl-6-(4-nitrophenyl)-2,3-diazaspiro[4.5]dec-8-ene-1,4-dione
CID 11841610
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one?
The IUPAC name of 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one (CID 81416538) is 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one.
What is the SMILES notation for 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one?
The canonical SMILES for 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one is CCC1(CC)C(=O)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one?
The InChIKey is GQSNLMAMZCCFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-14(4-2)12(9-13(14)16)10-5-7-11(8-6-10)15(17)18/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one?
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one has a molecular weight of 247.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one is sourced from PubChem (CID 81416538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).