2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol

C16H17NO4 — CID 109414023

IUPAC2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
SMILESCc1cccc(OCC(O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H17NO4/c1-11-5-3-8-16(12(11)2)21-10-15(18)13-6-4-7-14(9-13)17(19)20/h3-9,15,18H,10H2,1-2H3
InChIKeyDAOSEVGWDJIPNF-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.32
Rot. Bonds5

About 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol

2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol (PubChem CID 109414023) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
PubChem CID109414023
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
SMILESCc1cccc(OCC(O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H17NO4/c1-11-5-3-8-16(12(11)2)21-10-15(18)13-6-4-7-14(9-13)17(19)20/h3-9,15,18H,10H2,1-2H3
InChIKeyDAOSEVGWDJIPNF-UHFFFAOYSA-N
XLogP3.32
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.32
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 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol 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-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141
2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
CID 109415918
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405
2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
CID 109414949
1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol
CID 109415938
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-[2-(dimethylamino)ethoxy]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 3076581
2-(2,3-dimethylphenoxy)-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 40819511
3-[1-hydroxy-2-(2-methylphenoxy)ethyl]phenol
CID 117242661
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol (CID 109414023) is 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol is Cc1cccc(OCC(O)c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol?
The InChIKey is DAOSEVGWDJIPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-5-3-8-16(12(11)2)21-10-15(18)13-6-4-7-14(9-13)17(19)20/h3-9,15,18H,10H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol?
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol has a molecular weight of 287.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol is sourced from PubChem (CID 109414023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).