(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride

C11H11ClF2N2O6 — CID 171188876

IUPAC(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@H]2NC(=O)OCC2(F)F)c1O.Cl
InChIInChI=1S/C11H10F2N2O6.ClH/c1-20-7-3-5(15(18)19)2-6(8(7)16)9-11(12,13)4-21-10(17)14-9;/h2-3,9,16H,4H2,1H3,(H,14,17);1H/t9-;/m1./s1
InChIKeyCHUOXZMKCGUCNV-SBSPUUFOSA-N
MW340.67 g/mol
LogP2.15
Rot. Bonds3

About (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride

(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188876) has the molecular formula C11H11ClF2N2O6 and a molecular weight of 340.67 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188876
Molecular FormulaC11H11ClF2N2O6
Molecular Weight340.67 g/mol
Exact Mass340.03
IUPAC Name(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([N+](=O)[O-])cc([C@H]2NC(=O)OCC2(F)F)c1O.Cl
InChIInChI=1S/C11H10F2N2O6.ClH/c1-20-7-3-5(15(18)19)2-6(8(7)16)9-11(12,13)4-21-10(17)14-9;/h2-3,9,16H,4H2,1H3,(H,14,17);1H/t9-;/m1./s1
InChIKeyCHUOXZMKCGUCNV-SBSPUUFOSA-N
XLogP2.15
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.67
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188836
(4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one
CID 171187509
(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4S)-4-(2,3-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186239
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188543
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188868
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol
CID 171196587
(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171186285
(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187726
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188808
(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187429

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171188876) is (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is COc1cc([N+](=O)[O-])cc([C@H]2NC(=O)OCC2(F)F)c1O.Cl.
What is the InChIKey of (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is CHUOXZMKCGUCNV-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H10F2N2O6.ClH/c1-20-7-3-5(15(18)19)2-6(8(7)16)9-11(12,13)4-21-10(17)14-9;/h2-3,9,16H,4H2,1H3,(H,14,17);1H/t9-;/m1./s1.
What are the key properties of (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 340.67 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).