3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol

C12H16N2O3 — CID 112649631

IUPAC3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
SMILESCCC1(O)CN(c2cc(C)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H16N2O3/c1-3-12(15)7-13(8-12)10-4-9(2)5-11(6-10)14(16)17/h4-6,15H,3,7-8H2,1-2H3
InChIKeyQFYBNGBWFXRIPI-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.86
Rot. Bonds3

About 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol

3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol (PubChem CID 112649631) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol.

Molecular Properties

Compound Name3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
PubChem CID112649631
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
SMILESCCC1(O)CN(c2cc(C)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H16N2O3/c1-3-12(15)7-13(8-12)10-4-9(2)5-11(6-10)14(16)17/h4-6,15H,3,7-8H2,1-2H3
InChIKeyQFYBNGBWFXRIPI-UHFFFAOYSA-N
XLogP1.86
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
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'}

Analyze 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-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

3-ethyl-1-(3-methoxy-5-nitrophenyl)azetidin-3-ol
CID 80743111
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 115981142
8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 142602354
1-(3-methyl-5-nitrophenyl)piperidin-3-ol
CID 112649599
1-(3-chloro-2-nitrophenyl)-3-ethylazetidin-3-ol
CID 113459385
3-methyl-1-(3-nitro-5-propan-2-yloxyphenyl)azetidin-3-ol
CID 80743413
6-(3-methyl-5-nitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683398
1-[3-(ethylamino)-5-nitrophenyl]-3-methylpyrrolidin-3-ol
CID 103358917
1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
CID 115981532
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691184

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol?
The IUPAC name of 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol (CID 112649631) is 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol.
What is the SMILES notation for 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol?
The canonical SMILES for 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol is CCC1(O)CN(c2cc(C)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol?
The InChIKey is QFYBNGBWFXRIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-12(15)7-13(8-12)10-4-9(2)5-11(6-10)14(16)17/h4-6,15H,3,7-8H2,1-2H3.
What are the key properties of 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol?
3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol has a molecular weight of 236.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol is sourced from PubChem (CID 112649631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).