(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol

C15H15NO4 — CID 63374737

IUPAC(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccccc2[C@H](C)O)c1
InChIInChI=1S/C15H15NO4/c1-10-7-8-13(16(18)19)15(9-10)20-14-6-4-3-5-12(14)11(2)17/h3-9,11,17H,1-2H3/t11-/m0/s1
InChIKeyVYMGWBDSRXSZOT-NSHDSACASA-N
MW273.29 g/mol
LogP3.75
Rot. Bonds4

About (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol

(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol (PubChem CID 63374737) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
PubChem CID63374737
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
SMILESCc1ccc([N+](=O)[O-])c(Oc2ccccc2[C@H](C)O)c1
InChIInChI=1S/C15H15NO4/c1-10-7-8-13(16(18)19)15(9-10)20-14-6-4-3-5-12(14)11(2)17/h3-9,11,17H,1-2H3/t11-/m0/s1
InChIKeyVYMGWBDSRXSZOT-NSHDSACASA-N
XLogP3.75
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.75
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'}

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Related Compounds

(1R)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol
CID 78941825
(1R)-1-[2-(4-methyl-2-nitrophenoxy)phenyl]propan-1-ol
CID 103960594
1-[2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]ethanol
CID 114417033
2-(2-bromophenoxy)-4-methyl-1-nitrobenzene
CID 75356396
(1R)-1-(5-methyl-2-nitrophenyl)ethanol
CID 144909779
(1S)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanol
CID 78941827
(1R)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanol
CID 63374530
(5-methyl-2-nitrophenyl)-(2-phenoxyphenyl)methanol
CID 163666008
[2-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 54915748
(1S)-1-[2-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201808
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 61030650

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol (CID 63374737) is (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol is Cc1ccc([N+](=O)[O-])c(Oc2ccccc2[C@H](C)O)c1.
What is the InChIKey of (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol?
The InChIKey is VYMGWBDSRXSZOT-NSHDSACASA-N. The full InChI is InChI=1S/C15H15NO4/c1-10-7-8-13(16(18)19)15(9-10)20-14-6-4-3-5-12(14)11(2)17/h3-9,11,17H,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol?
(1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol has a molecular weight of 273.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(5-methyl-2-nitrophenoxy)phenyl]ethanol is sourced from PubChem (CID 63374737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).