3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane

C18H16N2O8 — CID 87874185

IUPAC3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane
SMILESCC1OC1(CC1OC1Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O8/c1-11-18(27-11,28-15-8-4-13(5-9-15)20(23)24)10-16-17(26-16)25-14-6-2-12(3-7-14)19(21)22/h2-9,11,16-17H,10H2,1H3
InChIKeyZTJYQLWQTUITOO-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.19
Rot. Bonds8

About 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane

3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane (PubChem CID 87874185) has the molecular formula C18H16N2O8 and a molecular weight of 388.33 g/mol. Its IUPAC name is 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane.

Molecular Properties

Compound Name3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane
PubChem CID87874185
Molecular FormulaC18H16N2O8
Molecular Weight388.33 g/mol
Exact Mass388.09
IUPAC Name3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane
SMILESCC1OC1(CC1OC1Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16N2O8/c1-11-18(27-11,28-15-8-4-13(5-9-15)20(23)24)10-16-17(26-16)25-14-6-2-12(3-7-14)19(21)22/h2-9,11,16-17H,10H2,1H3
InChIKeyZTJYQLWQTUITOO-UHFFFAOYSA-N
XLogP3.19
TPSA129.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-2-methyl-3-(4-nitrophenoxy)oxirane
CID 87324919
4-(hydroxymethyl)-2,2-dimethyl-6-(4-nitrophenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 12902957
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
[(2R,3S,4S,5R,6R)-3,4,5-trimethoxy-6-(4-nitrophenoxy)oxan-2-yl]methanol
CID 70343859
(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
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(4-nitrophenoxy)oxolan-2-yl]methanol
CID 163718738
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(methoxymethyl)-6-(4-nitrophenoxy)oxan-3-yl] acetate
CID 101026214
[5-methyl-6-(4-nitrophenoxy)-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 135024884
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]acetamide;hydrate
CID 74319428

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane?
The IUPAC name of 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane (CID 87874185) is 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane.
What is the SMILES notation for 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane?
The canonical SMILES for 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane is CC1OC1(CC1OC1Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane?
The InChIKey is ZTJYQLWQTUITOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O8/c1-11-18(27-11,28-15-8-4-13(5-9-15)20(23)24)10-16-17(26-16)25-14-6-2-12(3-7-14)19(21)22/h2-9,11,16-17H,10H2,1H3.
What are the key properties of 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane?
3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane has a molecular weight of 388.33 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-nitrophenoxy)-2-[[3-(4-nitrophenoxy)oxiran-2-yl]methyl]oxirane is sourced from PubChem (CID 87874185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).