(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium

C11H15N2O3+ — CID 7309008

IUPAC(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium
SMILESCC1(C)CO[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]1
InChIInChI=1S/C11H14N2O3/c1-11(2)7-16-10(12-11)8-3-5-9(6-4-8)13(14)15/h3-6,10,12H,7H2,1-2H3/p+1/t10-/m0/s1
InChIKeyZPNMOPHVOROCRG-JTQLQIEISA-O
MW223.25 g/mol
LogP0.97
Rot. Bonds2

About (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium

(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium (PubChem CID 7309008) has the molecular formula C11H15N2O3+ and a molecular weight of 223.25 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium.

Molecular Properties

Compound Name(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium
PubChem CID7309008
Molecular FormulaC11H15N2O3+
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium
SMILESCC1(C)CO[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]1
InChIInChI=1S/C11H14N2O3/c1-11(2)7-16-10(12-11)8-3-5-9(6-4-8)13(14)15/h3-6,10,12H,7H2,1-2H3/p+1/t10-/m0/s1
InChIKeyZPNMOPHVOROCRG-JTQLQIEISA-O
XLogP0.97
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5,5-dimethyl-2-(4-nitrophenyl)morpholine
CID 154639657
(2S)-2-(3-chlorophenyl)-4,4-dimethyl-1,3-oxazolidin-3-ium
CID 6948958
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 23278525
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
[(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
CID 102046369
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium?
The IUPAC name of (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium (CID 7309008) is (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium.
What is the SMILES notation for (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium?
The canonical SMILES for (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium is CC1(C)CO[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]1.
What is the InChIKey of (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium?
The InChIKey is ZPNMOPHVOROCRG-JTQLQIEISA-O. The full InChI is InChI=1S/C11H14N2O3/c1-11(2)7-16-10(12-11)8-3-5-9(6-4-8)13(14)15/h3-6,10,12H,7H2,1-2H3/p+1/t10-/m0/s1.
What are the key properties of (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium?
(2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium has a molecular weight of 223.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dimethyl-2-(4-nitrophenyl)-1,3-oxazolidin-3-ium is sourced from PubChem (CID 7309008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).