2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol

C13H17NO3 — CID 81416095

IUPAC2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
SMILESCCC1(C)C(O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO3/c1-3-13(2)11(8-12(13)15)9-4-6-10(7-5-9)14(16)17/h4-7,11-12,15H,3,8H2,1-2H3
InChIKeyASXZTTAOVDHPFB-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.86
Rot. Bonds3

About 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol

2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol (PubChem CID 81416095) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
PubChem CID81416095
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
SMILESCCC1(C)C(O)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO3/c1-3-13(2)11(8-12(13)15)9-4-6-10(7-5-9)14(16)17/h4-7,11-12,15H,3,8H2,1-2H3
InChIKeyASXZTTAOVDHPFB-UHFFFAOYSA-N
XLogP2.86
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
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-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol 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

trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
2,2-diethyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-ol
CID 81416344
1-(3-bromo-2-ethyl-2-methylcyclobutyl)oxy-4-nitrobenzene
CID 66343582
2,2-dimethyl-3-(4-nitrophenyl)-N-propylcyclobutan-1-amine
CID 81416896
2-hydroxy-6-(4-nitrophenyl)cyclohexane-1,1-dicarbonitrile
CID 171475671
3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
CID 103589559
2-ethyl-3-(2-fluoro-6-nitrophenoxy)-2-methylcyclobutan-1-ol
CID 104832502
3-(4-ethylphenyl)-2,2-dimethylcyclobutan-1-ol
CID 81416562
azane;1-ethyl-4-nitrobenzene
CID 19043225
5,5-diethyl-2-hydroxy-2-[(4-nitrophenyl)methyl]-1,3,2-dioxaphosphinan-2-ium
CID 173274219
1-decyl-2-(4-nitrophenyl)cyclopropane-1-carboxamide
CID 57101716

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol?
The IUPAC name of 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol (CID 81416095) is 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol.
What is the SMILES notation for 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol?
The canonical SMILES for 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol is CCC1(C)C(O)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol?
The InChIKey is ASXZTTAOVDHPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-13(2)11(8-12(13)15)9-4-6-10(7-5-9)14(16)17/h4-7,11-12,15H,3,8H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol?
2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol has a molecular weight of 235.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol is sourced from PubChem (CID 81416095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).