(2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine

C11H12N2O3 — CID 135443931

IUPAC(2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine
SMILESC[C@H]1N/C(=C\[N+](=O)[O-])O[C@H]1c1ccccc1
InChIInChI=1S/C11H12N2O3/c1-8-11(9-5-3-2-4-6-9)16-10(12-8)7-13(14)15/h2-8,11-12H,1H3/b10-7+/t8-,11-/m1/s1
InChIKeyYBWSCWDSYSPJJY-IAFAVEBVSA-N
MW220.23 g/mol
LogP1.81
Rot. Bonds2

About (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine

(2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine (PubChem CID 135443931) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine.

Molecular Properties

Compound Name(2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine
PubChem CID135443931
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine
SMILESC[C@H]1N/C(=C\[N+](=O)[O-])O[C@H]1c1ccccc1
InChIInChI=1S/C11H12N2O3/c1-8-11(9-5-3-2-4-6-9)16-10(12-8)7-13(14)15/h2-8,11-12H,1H3/b10-7+/t8-,11-/m1/s1
InChIKeyYBWSCWDSYSPJJY-IAFAVEBVSA-N
XLogP1.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
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

(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
(5R,6S)-3-cyclohexyl-5-methyl-6-phenylmorpholin-2-one
CID 102533542
(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 15896957
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
(4R,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 58484806
(2S,4S,5R)-2,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 130754154
(4S,5S)-5-(3-chlorophenyl)-4-methyl-1,3-oxazolidin-2-one
CID 134527726
(4S,5S)-4-methyl-5-(4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59786579
(6R)-3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 746944
3,4-dimethyl-5-nitro-6-phenyl-1,6-dihydropyrimidin-2-one
CID 2831696
4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 77401770

Frequently Asked Questions

What is the IUPAC name of (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine?
The IUPAC name of (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine (CID 135443931) is (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine.
What is the SMILES notation for (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine?
The canonical SMILES for (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine is C[C@H]1N/C(=C\[N+](=O)[O-])O[C@H]1c1ccccc1.
What is the InChIKey of (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine?
The InChIKey is YBWSCWDSYSPJJY-IAFAVEBVSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-8-11(9-5-3-2-4-6-9)16-10(12-8)7-13(14)15/h2-8,11-12H,1H3/b10-7+/t8-,11-/m1/s1.
What are the key properties of (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine?
(2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine has a molecular weight of 220.23 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R,5S)-4-methyl-2-(nitromethylidene)-5-phenyl-1,3-oxazolidine is sourced from PubChem (CID 135443931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).