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

C10H9ClF2N2O4 — CID 171187558

IUPAC(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(F)(F)CO1
InChIInChI=1S/C10H8F2N2O4.ClH/c11-10(12)5-18-9(15)13-8(10)6-1-3-7(4-2-6)14(16)17;/h1-4,8H,5H2,(H,13,15);1H/t8-;/m1./s1
InChIKeyGVRYYPGDPWNIBZ-DDWIOCJRSA-N
MW294.64 g/mol
LogP2.43
Rot. Bonds2

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

(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187558) has the molecular formula C10H9ClF2N2O4 and a molecular weight of 294.64 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187558
Molecular FormulaC10H9ClF2N2O4
Molecular Weight294.64 g/mol
Exact Mass294.02
IUPAC Name(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(F)(F)CO1
InChIInChI=1S/C10H8F2N2O4.ClH/c11-10(12)5-18-9(15)13-8(10)6-1-3-7(4-2-6)14(16)17;/h1-4,8H,5H2,(H,13,15);1H/t8-;/m1./s1
InChIKeyGVRYYPGDPWNIBZ-DDWIOCJRSA-N
XLogP2.43
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.64
LogP ≤ 52.43
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)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187726
(4R)-5,5-difluoro-4-(2-hydroxy-5-nitrophenyl)-1,3-oxazinan-2-one
CID 171187509
(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188239
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride
CID 171187582
(4R)-5,5-difluoro-4-(4-propan-2-ylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187698
4-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride
CID 171186105
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822
(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188876
(4S)-5,5-difluoro-4-(4-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187228

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171187558) is (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(F)(F)CO1.
What is the InChIKey of (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is GVRYYPGDPWNIBZ-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H8F2N2O4.ClH/c11-10(12)5-18-9(15)13-8(10)6-1-3-7(4-2-6)14(16)17;/h1-4,8H,5H2,(H,13,15);1H/t8-;/m1./s1.
What are the key properties of (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 294.64 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).