[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol

C9H9NO4 — CID 15678237

IUPAC[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
SMILESO=[N+]([O-])c1ccc([C@H]2O[C@H]2CO)cc1
InChIInChI=1S/C9H9NO4/c11-5-8-9(14-8)6-1-3-7(4-2-6)10(12)13/h1-4,8-9,11H,5H2/t8-,9+/m0/s1
InChIKeyTVWSYFXHQPGITR-DTWKUNHWSA-N
MW195.17 g/mol
LogP1.03
Rot. Bonds3

About [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol

[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol (PubChem CID 15678237) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
PubChem CID15678237
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
SMILESO=[N+]([O-])c1ccc([C@H]2O[C@H]2CO)cc1
InChIInChI=1S/C9H9NO4/c11-5-8-9(14-8)6-1-3-7(4-2-6)10(12)13/h1-4,8-9,11H,5H2/t8-,9+/m0/s1
InChIKeyTVWSYFXHQPGITR-DTWKUNHWSA-N
XLogP1.03
TPSA75.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.03
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
CID 57236500
[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol
CID 20849827
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071
ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate
CID 46188100
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-isocyanato-3-(4-nitrophenyl)oxirane
CID 134895347
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(4-nitrophenoxy)oxan-2-olate
CID 21115851

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol (CID 15678237) is [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol is O=[N+]([O-])c1ccc([C@H]2O[C@H]2CO)cc1.
What is the InChIKey of [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol?
The InChIKey is TVWSYFXHQPGITR-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H9NO4/c11-5-8-9(14-8)6-1-3-7(4-2-6)10(12)13/h1-4,8-9,11H,5H2/t8-,9+/m0/s1.
What are the key properties of [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol?
[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol has a molecular weight of 195.17 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol is sourced from PubChem (CID 15678237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).