(4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride

C10H10Cl2N2O4 — CID 171185722

IUPAC(4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2cc([N+](=O)[O-])ccc2Cl)CCO1
InChIInChI=1S/C10H9ClN2O4.ClH/c11-8-2-1-6(13(15)16)5-7(8)9-3-4-17-10(14)12-9;/h1-2,5,9H,3-4H2,(H,12,14);1H/t9-;/m0./s1
InChIKeyCKLZUJKUESHLBA-FVGYRXGTSA-N
MW293.11 g/mol
LogP2.84
Rot. Bonds2

About (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185722) has the molecular formula C10H10Cl2N2O4 and a molecular weight of 293.11 g/mol. Its IUPAC name is (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185722
Molecular FormulaC10H10Cl2N2O4
Molecular Weight293.11 g/mol
Exact Mass292.00
IUPAC Name(4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@H](c2cc([N+](=O)[O-])ccc2Cl)CCO1
InChIInChI=1S/C10H9ClN2O4.ClH/c11-8-2-1-6(13(15)16)5-7(8)9-3-4-17-10(14)12-9;/h1-2,5,9H,3-4H2,(H,12,14);1H/t9-;/m0./s1
InChIKeyCKLZUJKUESHLBA-FVGYRXGTSA-N
XLogP2.84
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171185722) is (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@H](c2cc([N+](=O)[O-])ccc2Cl)CCO1.
What is the InChIKey of (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is CKLZUJKUESHLBA-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H9ClN2O4.ClH/c11-8-2-1-6(13(15)16)5-7(8)9-3-4-17-10(14)12-9;/h1-2,5,9H,3-4H2,(H,12,14);1H/t9-;/m0./s1.
What are the key properties of (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 293.11 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).