3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane

C13H18N2O3 — CID 23278525

IUPAC3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
SMILESCN1CC(C)(C)COC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3/c1-13(2)8-14(3)12(18-9-13)10-4-6-11(7-5-10)15(16)17/h4-7,12H,8-9H2,1-3H3
InChIKeyNZLSXVZOSOGMER-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.58
Rot. Bonds2

About 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane

3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane (PubChem CID 23278525) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
PubChem CID23278525
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
SMILESCN1CC(C)(C)COC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O3/c1-13(2)8-14(3)12(18-9-13)10-4-6-11(7-5-10)15(16)17/h4-7,12H,8-9H2,1-3H3
InChIKeyNZLSXVZOSOGMER-UHFFFAOYSA-N
XLogP2.58
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.58
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

1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium
CID 7309008
1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174
5,5-dimethyl-2-(4-nitrophenyl)morpholine
CID 154639657
[(3R,7aS)-3-(4-nitrophenyl)spiro[3,7-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole-5,1'-cyclopentane]-7a-yl]methanol
CID 101051002
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526
[(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
CID 102046369
1-methyl-4-[2-(4-nitrophenyl)cyclopropyl]piperazine
CID 175493858
1,4-dimethyl-5-(4-nitrophenyl)piperazin-2-one
CID 156824660
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(4S)-1,7,7-trimethyl-4-(4-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 2252429

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane?
The IUPAC name of 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane (CID 23278525) is 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane.
What is the SMILES notation for 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane?
The canonical SMILES for 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane is CN1CC(C)(C)COC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane?
The InChIKey is NZLSXVZOSOGMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2)8-14(3)12(18-9-13)10-4-6-11(7-5-10)15(16)17/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane?
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane has a molecular weight of 250.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane is sourced from PubChem (CID 23278525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).