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

C10H8F2N2O5 — CID 171187509

IUPAC(4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)C(F)(F)CO1
InChIInChI=1S/C10H8F2N2O5/c11-10(12)4-19-9(16)13-8(10)6-3-5(14(17)18)1-2-7(6)15/h1-3,8,15H,4H2,(H,13,16)/t8-/m1/s1
InChIKeyYJYDGROEYFJIDQ-MRVPVSSYSA-N
MW274.18 g/mol
LogP1.72
Rot. Bonds2

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

(4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one (PubChem CID 171187509) has the molecular formula C10H8F2N2O5 and a molecular weight of 274.18 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one
PubChem CID171187509
Molecular FormulaC10H8F2N2O5
Molecular Weight274.18 g/mol
Exact Mass274.04
IUPAC Name(4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)C(F)(F)CO1
InChIInChI=1S/C10H8F2N2O5/c11-10(12)4-19-9(16)13-8(10)6-3-5(14(17)18)1-2-7(6)15/h1-3,8,15H,4H2,(H,13,16)/t8-/m1/s1
InChIKeyYJYDGROEYFJIDQ-MRVPVSSYSA-N
XLogP1.72
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187785
(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187558
(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188876
(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187726
(4R)-5,5-difluoro-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187816
(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186274
2-cyclopropyl-4-nitrophenol
CID 58858109
(4R)-5,5-difluoro-4-(2-hydroxy-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171187763
(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186271
(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188239
(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186433
2-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
CID 171187869

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one (CID 171187509) is (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one is O=C1N[C@H](c2cc([N+](=O)[O-])ccc2O)C(F)(F)CO1.
What is the InChIKey of (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one?
The InChIKey is YJYDGROEYFJIDQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8F2N2O5/c11-10(12)4-19-9(16)13-8(10)6-3-5(14(17)18)1-2-7(6)15/h1-3,8,15H,4H2,(H,13,16)/t8-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one has a molecular weight of 274.18 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171187509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).