(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol

C14H12N2O6 — CID 52506797

IUPAC(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
SMILESC[C@H](O)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O6/c1-9(17)10-3-2-4-12(7-10)22-14-6-5-11(15(18)19)8-13(14)16(20)21/h2-9,17H,1H3/t9-/m0/s1
InChIKeyRRULHDKUPDTWQH-VIFPVBQESA-N
MW304.26 g/mol
LogP3.35
Rot. Bonds5

About (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol

(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol (PubChem CID 52506797) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
PubChem CID52506797
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
SMILESC[C@H](O)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O6/c1-9(17)10-3-2-4-12(7-10)22-14-6-5-11(15(18)19)8-13(14)16(20)21/h2-9,17H,1H3/t9-/m0/s1
InChIKeyRRULHDKUPDTWQH-VIFPVBQESA-N
XLogP3.35
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]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

2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
ethyl 2-[3-(2,4-dinitrophenoxy)phenyl]-3-hydroxybutanoate
CID 54555575
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390
1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
CID 43506591
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
1-[3-(4-methoxy-2-nitrophenoxy)phenyl]ethanamine
CID 79166618
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
CID 78938640
dimethyl 2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]propanedioate
CID 126090868
1-[2-(3-nitrophenoxy)phenyl]ethanol
CID 54915432

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol (CID 52506797) is (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol is C[C@H](O)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol?
The InChIKey is RRULHDKUPDTWQH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12N2O6/c1-9(17)10-3-2-4-12(7-10)22-14-6-5-11(15(18)19)8-13(14)16(20)21/h2-9,17H,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol?
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol has a molecular weight of 304.26 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol is sourced from PubChem (CID 52506797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).