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

C10H7ClF2N2O4 — CID 171188239

IUPAC(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C(F)(F)CO1
InChIInChI=1S/C10H7ClF2N2O4/c11-6-2-1-5(3-7(6)15(17)18)8-10(12,13)4-19-9(16)14-8/h1-3,8H,4H2,(H,14,16)/t8-/m1/s1
InChIKeySPWZIQDAPPMPDE-MRVPVSSYSA-N
MW292.63 g/mol
LogP2.66
Rot. Bonds2

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

(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one (PubChem CID 171188239) has the molecular formula C10H7ClF2N2O4 and a molecular weight of 292.63 g/mol. Its IUPAC name is (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one
PubChem CID171188239
Molecular FormulaC10H7ClF2N2O4
Molecular Weight292.63 g/mol
Exact Mass292.01
IUPAC Name(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C(F)(F)CO1
InChIInChI=1S/C10H7ClF2N2O4/c11-6-2-1-5(3-7(6)15(17)18)8-10(12,13)4-19-9(16)14-8/h1-3,8H,4H2,(H,14,16)/t8-/m1/s1
InChIKeySPWZIQDAPPMPDE-MRVPVSSYSA-N
XLogP2.66
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.63
LogP ≤ 52.66
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-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187726
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4R)-4-(4-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188409
(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186789
(4R)-5,5-difluoro-4-(4-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187558
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188543
(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186807
(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186271
(4R)-4-(2-chloro-5-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188059
(4S)-5,5-difluoro-4-(4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 171186128
5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile
CID 171187095

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one (CID 171188239) is (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one is O=C1N[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C(F)(F)CO1.
What is the InChIKey of (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
The InChIKey is SPWZIQDAPPMPDE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H7ClF2N2O4/c11-6-2-1-5(3-7(6)15(17)18)8-10(12,13)4-19-9(16)14-8/h1-3,8H,4H2,(H,14,16)/t8-/m1/s1.
What are the key properties of (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one?
(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one has a molecular weight of 292.63 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one is sourced from PubChem (CID 171188239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).