3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium

C12H16N2O4 — CID 15162554

IUPAC3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium
SMILESCC[N+]1([O-])CCCOC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-2-14(17)8-3-9-18-12(14)10-4-6-11(7-5-10)13(15)16/h4-7,12H,2-3,8-9H2,1H3
InChIKeyDLMCQNAFVIEPJH-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.35
Rot. Bonds3

About 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium

3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium (PubChem CID 15162554) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium.

Molecular Properties

Compound Name3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium
PubChem CID15162554
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium
SMILESCC[N+]1([O-])CCCOC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-2-14(17)8-3-9-18-12(14)10-4-6-11(7-5-10)13(15)16/h4-7,12H,2-3,8-9H2,1H3
InChIKeyDLMCQNAFVIEPJH-UHFFFAOYSA-N
XLogP2.35
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.35
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
N-ethyl-4-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133274078
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane
CID 11526597
(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium
CID 7309008
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119108003
1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174
(2S,4R)-2-(4-nitrophenyl)-4-propan-2-yl-1,3-oxazinane
CID 23660249

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium?
The IUPAC name of 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium (CID 15162554) is 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium.
What is the SMILES notation for 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium?
The canonical SMILES for 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium is CC[N+]1([O-])CCCOC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium?
The InChIKey is DLMCQNAFVIEPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-14(17)8-3-9-18-12(14)10-4-6-11(7-5-10)13(15)16/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium?
3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium has a molecular weight of 252.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-nitrophenyl)-3-oxido-1,3-oxazinan-3-ium is sourced from PubChem (CID 15162554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).