(2S)-2-methyl-3-(4-nitrophenoxy)oxirane

C9H9NO4 — CID 87324919

IUPAC(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
SMILESC[C@@H]1OC1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c1-6-9(13-6)14-8-4-2-7(3-5-8)10(11)12/h2-6,9H,1H3/t6-,9?/m0/s1
InChIKeyCFIXVHJGPSKREM-AADKRJSRSA-N
MW195.17 g/mol
LogP1.72
Rot. Bonds3

About (2S)-2-methyl-3-(4-nitrophenoxy)oxirane

(2S)-2-methyl-3-(4-nitrophenoxy)oxirane (PubChem CID 87324919) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (2S)-2-methyl-3-(4-nitrophenoxy)oxirane.

Molecular Properties

Compound Name(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
PubChem CID87324919
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(2S)-2-methyl-3-(4-nitrophenoxy)oxirane
SMILESC[C@@H]1OC1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO4/c1-6-9(13-6)14-8-4-2-7(3-5-8)10(11)12/h2-6,9H,1H3/t6-,9?/m0/s1
InChIKeyCFIXVHJGPSKREM-AADKRJSRSA-N
XLogP1.72
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.72
H-Bond Donors ≤ 50
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

(2S,3R,4R,5S,6R)-4-(2-hydroxyethoxy)-2-methyl-6-(4-nitrophenoxy)oxane-3,5-diol
CID 20676547
3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane
CID 87874185
(4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol
CID 166604487
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2R,3R,4S,5R,6S)-2-ethynyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 10589942
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
2-(4-tert-butylphenoxy)-3-methyloxirane
CID 154091421
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
1-cyclopentyloxy-4-nitrobenzene
CID 19616619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(4-nitrophenoxy)oxirane?
The IUPAC name of (2S)-2-methyl-3-(4-nitrophenoxy)oxirane (CID 87324919) is (2S)-2-methyl-3-(4-nitrophenoxy)oxirane.
What is the SMILES notation for (2S)-2-methyl-3-(4-nitrophenoxy)oxirane?
The canonical SMILES for (2S)-2-methyl-3-(4-nitrophenoxy)oxirane is C[C@@H]1OC1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-methyl-3-(4-nitrophenoxy)oxirane?
The InChIKey is CFIXVHJGPSKREM-AADKRJSRSA-N. The full InChI is InChI=1S/C9H9NO4/c1-6-9(13-6)14-8-4-2-7(3-5-8)10(11)12/h2-6,9H,1H3/t6-,9?/m0/s1.
What are the key properties of (2S)-2-methyl-3-(4-nitrophenoxy)oxirane?
(2S)-2-methyl-3-(4-nitrophenoxy)oxirane has a molecular weight of 195.17 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(4-nitrophenoxy)oxirane is sourced from PubChem (CID 87324919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).