(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one

C12H14N2O4 — CID 171186092

IUPAC(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-12(2)7-18-11(15)13-10(12)8-5-3-4-6-9(8)14(16)17/h3-6,10H,7H2,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyHQONQLBDUUDSEP-JTQLQIEISA-N
MW250.25 g/mol
LogP2.40
Rot. Bonds2

About (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one

(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one (PubChem CID 171186092) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
PubChem CID171186092
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-12(2)7-18-11(15)13-10(12)8-5-3-4-6-9(8)14(16)17/h3-6,10H,7H2,1-2H3,(H,13,15)/t10-/m0/s1
InChIKeyHQONQLBDUUDSEP-JTQLQIEISA-N
XLogP2.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.40
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

(4R)-4-(4-fluoro-2-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188183
(4R)-5,5-dimethyl-4-(2-methylphenyl)-1,3-oxazinan-2-one
CID 171188493
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085
(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186271
(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
(4R)-4-(2-tert-butylsulfanylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187362
(4R)-5,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171188230
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
(4R)-4-[2-(difluoromethoxy)phenyl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187151
(4R)-4-(2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184830
(4R)-4-(3-fluoro-2-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187970

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one (CID 171186092) is (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one?
The InChIKey is HQONQLBDUUDSEP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2)7-18-11(15)13-10(12)8-5-3-4-6-9(8)14(16)17/h3-6,10H,7H2,1-2H3,(H,13,15)/t10-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one?
(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one has a molecular weight of 250.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171186092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).