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

C12H14N2O5 — CID 171186271

IUPAC(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-12(2)6-19-11(16)13-10(12)7-3-4-9(15)8(5-7)14(17)18/h3-5,10,15H,6H2,1-2H3,(H,13,16)/t10-/m0/s1
InChIKeySFJJPCHATSVUQH-JTQLQIEISA-N
MW266.25 g/mol
LogP2.11
Rot. Bonds2

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

(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171186271) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171186271
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-12(2)6-19-11(16)13-10(12)7-3-4-9(15)8(5-7)14(17)18/h3-5,10,15H,6H2,1-2H3,(H,13,16)/t10-/m0/s1
InChIKeySFJJPCHATSVUQH-JTQLQIEISA-N
XLogP2.11
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187726
(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
CID 171186092
(4R)-4-(4-fluoro-2-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188183
(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186127
(4S)-4-(3,4-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186417
(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187418
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188239
(4R)-5,5-dimethyl-4-naphthalen-2-yl-1,3-oxazinan-2-one;hydrochloride
CID 171187804
N-[4-[(4R)-5,5-dimethyl-2-oxo-1,3-oxazinan-4-yl]phenyl]acetamide;hydrochloride
CID 171188220
(4R)-4-(4-bromo-3-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187865

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171186271) is (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is SFJJPCHATSVUQH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O5/c1-12(2)6-19-11(16)13-10(12)7-3-4-9(15)8(5-7)14(17)18/h3-5,10,15H,6H2,1-2H3,(H,13,16)/t10-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 266.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171186271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).