3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane

C18H19NO4 — CID 14643508

IUPAC3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane
SMILESCc1ccc(OC2(c3ccc([N+](=O)[O-])cc3)OCC2(C)C)cc1
InChIInChI=1S/C18H19NO4/c1-13-4-10-16(11-5-13)23-18(17(2,3)12-22-18)14-6-8-15(9-7-14)19(20)21/h4-11H,12H2,1-3H3
InChIKeyYEVNLRSJOYOCGV-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.19
Rot. Bonds4

About 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane

3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane (PubChem CID 14643508) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane
PubChem CID14643508
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane
SMILESCc1ccc(OC2(c3ccc([N+](=O)[O-])cc3)OCC2(C)C)cc1
InChIInChI=1S/C18H19NO4/c1-13-4-10-16(11-5-13)23-18(17(2,3)12-22-18)14-6-8-15(9-7-14)19(20)21/h4-11H,12H2,1-3H3
InChIKeyYEVNLRSJOYOCGV-UHFFFAOYSA-N
XLogP4.19
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.19
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'}

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Related Compounds

(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
N-(4-methylphenyl)-N-(4-nitrophenoxy)formamide
CID 91170030
ethanol;1-methyl-4-nitrobenzene
CID 91088173
4-methylphenol;4-nitrophenol
CID 68529378
4-methyl-1-nitro-2-tritiobenzene
CID 173416943
(NZ)-N-[(4-methylphenyl)-(4-nitrophenyl)methylidene]hydroxylamine;phosphane
CID 172951383
chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
CID 143933657

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane?
The IUPAC name of 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane (CID 14643508) is 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane.
What is the SMILES notation for 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane?
The canonical SMILES for 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane is Cc1ccc(OC2(c3ccc([N+](=O)[O-])cc3)OCC2(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane?
The InChIKey is YEVNLRSJOYOCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-4-10-16(11-5-13)23-18(17(2,3)12-22-18)14-6-8-15(9-7-14)19(20)21/h4-11H,12H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane?
3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane has a molecular weight of 313.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-methylphenoxy)-2-(4-nitrophenyl)oxetane is sourced from PubChem (CID 14643508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).