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

C10H10N2O5 — CID 171185742

IUPAC(4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(O)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C10H10N2O5/c13-6-1-2-9(12(15)16)7(5-6)8-3-4-17-10(14)11-8/h1-2,5,8,13H,3-4H2,(H,11,14)/t8-/m0/s1
InChIKeyKBWRNJPTINFZAK-QMMMGPOBSA-N
MW238.20 g/mol
LogP1.47
Rot. Bonds2

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

(4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one (PubChem CID 171185742) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one
PubChem CID171185742
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name(4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(O)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C10H10N2O5/c13-6-1-2-9(12(15)16)7(5-6)8-3-4-17-10(14)11-8/h1-2,5,8,13H,3-4H2,(H,11,14)/t8-/m0/s1
InChIKeyKBWRNJPTINFZAK-QMMMGPOBSA-N
XLogP1.47
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.47
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'}

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Related Compounds

(4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one
CID 131484936
(4R)-4-(2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184830
(4R)-4-(2-fluoro-4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 131255263
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185934
(4S)-4-(4-methyl-3-nitrophenyl)-1,3-oxazinan-2-one
CID 171185750
(4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185134
(4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185722
(4S)-4-(2-nitrophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171183708
(4S)-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185519
(4S)-4-(3-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185449
(4R)-4-(3-bromo-2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184969
(4S)-4-(2,5-difluorophenyl)-1,3-oxazinan-2-one
CID 171185621

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one (CID 171185742) is (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one is O=C1N[C@H](c2cc(O)ccc2[N+](=O)[O-])CCO1.
What is the InChIKey of (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one?
The InChIKey is KBWRNJPTINFZAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10N2O5/c13-6-1-2-9(12(15)16)7(5-6)8-3-4-17-10(14)11-8/h1-2,5,8,13H,3-4H2,(H,11,14)/t8-/m0/s1.
What are the key properties of (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one?
(4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one has a molecular weight of 238.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171185742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).