(1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol

C14H19NO5 — CID 14199160

IUPAC(1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
SMILESO=[N+]([O-])[C@H](COC1CCCCO1)[C@H](O)c1ccccc1
InChIInChI=1S/C14H19NO5/c16-14(11-6-2-1-3-7-11)12(15(17)18)10-20-13-8-4-5-9-19-13/h1-3,6-7,12-14,16H,4-5,8-10H2/t12-,13?,14-/m1/s1
InChIKeyMLEASDXGOWWXRL-WYAMFQBQSA-N
MW281.31 g/mol
LogP1.91
Rot. Bonds6

About (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol

(1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol (PubChem CID 14199160) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
PubChem CID14199160
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol
SMILESO=[N+]([O-])[C@H](COC1CCCCO1)[C@H](O)c1ccccc1
InChIInChI=1S/C14H19NO5/c16-14(11-6-2-1-3-7-11)12(15(17)18)10-20-13-8-4-5-9-19-13/h1-3,6-7,12-14,16H,4-5,8-10H2/t12-,13?,14-/m1/s1
InChIKeyMLEASDXGOWWXRL-WYAMFQBQSA-N
XLogP1.91
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol?
The IUPAC name of (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol (CID 14199160) is (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol is O=[N+]([O-])[C@H](COC1CCCCO1)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol?
The InChIKey is MLEASDXGOWWXRL-WYAMFQBQSA-N. The full InChI is InChI=1S/C14H19NO5/c16-14(11-6-2-1-3-7-11)12(15(17)18)10-20-13-8-4-5-9-19-13/h1-3,6-7,12-14,16H,4-5,8-10H2/t12-,13?,14-/m1/s1.
What are the key properties of (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol?
(1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol has a molecular weight of 281.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-nitro-3-(oxan-2-yloxy)-1-phenylpropan-1-ol is sourced from PubChem (CID 14199160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).