(2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol

C15H15NO5 — CID 102380116

IUPAC(2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol
SMILESO=[N+]([O-])c1ccc(O[C@H](c2ccccc2)[C@@H](O)CO)cc1
InChIInChI=1S/C15H15NO5/c17-10-14(18)15(11-4-2-1-3-5-11)21-13-8-6-12(7-9-13)16(19)20/h1-9,14-15,17-18H,10H2/t14-,15+/m0/s1
InChIKeyKQGAYZNUNVICII-LSDHHAIUSA-N
MW289.29 g/mol
LogP2.07
Rot. Bonds6

About (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol

(2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol (PubChem CID 102380116) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol
PubChem CID102380116
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol
SMILESO=[N+]([O-])c1ccc(O[C@H](c2ccccc2)[C@@H](O)CO)cc1
InChIInChI=1S/C15H15NO5/c17-10-14(18)15(11-4-2-1-3-5-11)21-13-8-6-12(7-9-13)16(19)20/h1-9,14-15,17-18H,10H2/t14-,15+/m0/s1
InChIKeyKQGAYZNUNVICII-LSDHHAIUSA-N
XLogP2.07
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.07
H-Bond Donors ≤ 52
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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Related Compounds

3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704
1-benzhydryloxy-4-nitrobenzene
CID 7434051
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
5-(4-nitrophenoxy)-5-phenylpentan-1-amine
CID 118528015
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
trihydroxy-(4-nitrophenoxy)phosphanium
CID 70832943
[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]-(4-nitrophenoxy)methanol
CID 143649607
2-[(4-nitrophenyl)methoxy]-2-phenylethanol
CID 70261241
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 54856792
2-(4-nitrophenoxy)-1-phenylbutan-1-one
CID 61031389

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol?
The IUPAC name of (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol (CID 102380116) is (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol?
The canonical SMILES for (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol is O=[N+]([O-])c1ccc(O[C@H](c2ccccc2)[C@@H](O)CO)cc1.
What is the InChIKey of (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol?
The InChIKey is KQGAYZNUNVICII-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H15NO5/c17-10-14(18)15(11-4-2-1-3-5-11)21-13-8-6-12(7-9-13)16(19)20/h1-9,14-15,17-18H,10H2/t14-,15+/m0/s1.
What are the key properties of (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol?
(2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol has a molecular weight of 289.29 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-nitrophenoxy)-3-phenylpropane-1,2-diol is sourced from PubChem (CID 102380116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).