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

C10H9ClF2N2O5 — CID 171187726

IUPAC(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc(O)c([N+](=O)[O-])c2)C(F)(F)CO1
InChIInChI=1S/C10H8F2N2O5.ClH/c11-10(12)4-19-9(16)13-8(10)5-1-2-7(15)6(3-5)14(17)18;/h1-3,8,15H,4H2,(H,13,16);1H/t8-;/m1./s1
InChIKeyRNUCWAUFEJOSJR-DDWIOCJRSA-N
MW310.64 g/mol
LogP2.14
Rot. Bonds2

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

(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187726) has the molecular formula C10H9ClF2N2O5 and a molecular weight of 310.64 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187726
Molecular FormulaC10H9ClF2N2O5
Molecular Weight310.64 g/mol
Exact Mass310.02
IUPAC Name(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc(O)c([N+](=O)[O-])c2)C(F)(F)CO1
InChIInChI=1S/C10H8F2N2O5.ClH/c11-10(12)4-19-9(16)13-8(10)5-1-2-7(15)6(3-5)14(17)18;/h1-3,8,15H,4H2,(H,13,16);1H/t8-;/m1./s1
InChIKeyRNUCWAUFEJOSJR-DDWIOCJRSA-N
XLogP2.14
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.64
LogP ≤ 52.14
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 (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride 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-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
(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187228
(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187558
(4S)-4-(3-bromo-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186589
(4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one
CID 171187509
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171186128
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187777
(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171187726) is (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@H](c2ccc(O)c([N+](=O)[O-])c2)C(F)(F)CO1.
What is the InChIKey of (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is RNUCWAUFEJOSJR-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H8F2N2O5.ClH/c11-10(12)4-19-9(16)13-8(10)5-1-2-7(15)6(3-5)14(17)18;/h1-3,8,15H,4H2,(H,13,16);1H/t8-;/m1./s1.
What are the key properties of (4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 310.64 g/mol, XLogP of 2.14, 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-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).