(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol

C11H15NO4 — CID 102479590

IUPAC(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
SMILESCC[C@@H]([C@@H](O)c1ccccc1OC)[N+](=O)[O-]
InChIInChI=1S/C11H15NO4/c1-3-9(12(14)15)11(13)8-6-4-5-7-10(8)16-2/h4-7,9,11,13H,3H2,1-2H3/t9-,11-/m0/s1
InChIKeyQHCMKNLXNHLUGM-ONGXEEELSA-N
MW225.24 g/mol
LogP1.78
Rot. Bonds5

About (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol

(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol (PubChem CID 102479590) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
PubChem CID102479590
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
SMILESCC[C@@H]([C@@H](O)c1ccccc1OC)[N+](=O)[O-]
InChIInChI=1S/C11H15NO4/c1-3-9(12(14)15)11(13)8-6-4-5-7-10(8)16-2/h4-7,9,11,13H,3H2,1-2H3/t9-,11-/m0/s1
InChIKeyQHCMKNLXNHLUGM-ONGXEEELSA-N
XLogP1.78
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.78
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 (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-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

(1R,2S)-1-(2-fluorophenyl)-2-nitrobutan-1-ol
CID 134882071
(1S,2R)-2-amino-1-(2-methoxyphenyl)propan-1-ol
CID 15671931
(1R,2S)-1-amino-1-(2-methoxyphenyl)butan-2-ol
CID 96622527
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
methyl (2S,3R)-2-amino-3-hydroxy-3-(2-methoxyphenyl)propanoate
CID 11780290
[2-hydroxy-2-(2-methoxyphenyl)ethyl] 2-nitrobenzenesulfonate
CID 46852857
(1R)-1-[2-(2-methoxyphenoxy)phenyl]propan-1-ol
CID 103960501
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-1-ol
CID 65097851
(1R)-1-[2-(2-methoxy-5-nitrophenoxy)phenyl]ethanol
CID 78938858
(2-ethyl-5-nitrophenyl)-(2-methoxyphenyl)methanamine
CID 43824948
1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
CID 170818557
1-cyclopropyl-2-(2-methoxyphenyl)ethane-1,2-diol
CID 103456830

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol?
The IUPAC name of (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol (CID 102479590) is (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol.
What is the SMILES notation for (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol?
The canonical SMILES for (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol is CC[C@@H]([C@@H](O)c1ccccc1OC)[N+](=O)[O-].
What is the InChIKey of (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol?
The InChIKey is QHCMKNLXNHLUGM-ONGXEEELSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-9(12(14)15)11(13)8-6-4-5-7-10(8)16-2/h4-7,9,11,13H,3H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol?
(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol has a molecular weight of 225.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol is sourced from PubChem (CID 102479590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).