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

C12H15ClN2O6 — CID 171185934

IUPAC(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([C@@H]2CCOC(=O)N2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C12H14N2O6.ClH/c1-18-10-5-7(8-3-4-20-12(15)13-8)9(14(16)17)6-11(10)19-2;/h5-6,8H,3-4H2,1-2H3,(H,13,15);1H/t8-;/m0./s1
InChIKeyYADCNBRRPOEZRH-QRPNPIFTSA-N
MW318.71 g/mol
LogP2.20
Rot. Bonds4

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

(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171185934) has the molecular formula C12H15ClN2O6 and a molecular weight of 318.71 g/mol. Its IUPAC name is (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171185934
Molecular FormulaC12H15ClN2O6
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC Name(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([C@@H]2CCOC(=O)N2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C12H14N2O6.ClH/c1-18-10-5-7(8-3-4-20-12(15)13-8)9(14(16)17)6-11(10)19-2;/h5-6,8H,3-4H2,1-2H3,(H,13,15);1H/t8-;/m0./s1
InChIKeyYADCNBRRPOEZRH-QRPNPIFTSA-N
XLogP2.20
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184854
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)azetidine
CID 171196988
(4R)-4-(2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184830
(4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one
CID 171185742
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345
(4S)-4-(2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185520
(4S)-4-(4-fluoro-2-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185659
(4R)-4-(2,3-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171184846
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171185934) is (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is COc1cc([C@@H]2CCOC(=O)N2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is YADCNBRRPOEZRH-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H14N2O6.ClH/c1-18-10-5-7(8-3-4-20-12(15)13-8)9(14(16)17)6-11(10)19-2;/h5-6,8H,3-4H2,1-2H3,(H,13,15);1H/t8-;/m0./s1.
What are the key properties of (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 318.71 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4,5-dimethoxy-2-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).