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

C10H10Cl2N2O4 — CID 171185134

IUPAC(4R)-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-;/m1./s1
InChIKeyCKLZUJKUESHLBA-SBSPUUFOSA-N
MW293.11 g/mol
LogP2.84
Rot. Bonds2

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

(4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185134) has the molecular formula C10H10Cl2N2O4 and a molecular weight of 293.11 g/mol. Its IUPAC name is (4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185134
Molecular FormulaC10H10Cl2N2O4
Molecular Weight293.11 g/mol
Exact Mass292.00
IUPAC Name(4R)-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-;/m1./s1
InChIKeyCKLZUJKUESHLBA-SBSPUUFOSA-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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Related Compounds

(4S)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185722
(5S)-5-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 129411077
(4R)-4-(2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184830
(4S)-4-(2,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 171185910
(4R)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184995
(4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one
CID 171185742
5-(2-chloro-5-nitrophenyl)oxolan-2-one
CID 90237929
(4S)-4-(2,5-dichlorophenyl)-1,3-oxazolidin-2-one
CID 131128673
(4R)-4-(3,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 171184906
(4R)-4-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 12065059
(4R)-4-(2-chloro-5-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184397
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185934

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171185134) is (4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-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 (4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is CKLZUJKUESHLBA-SBSPUUFOSA-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-;/m1./s1.
What are the key properties of (4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-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 (4R)-4-(2-chloro-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).