(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine

C9H10N2O5S — CID 11892078

IUPAC(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine
SMILESN[C@H]1CO[S@](=O)O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O5S/c10-8-5-15-17(14)16-9(8)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/t8-,9-,17-/m0/s1
InChIKeyYVIPBFMAZYCJJP-GSRNSYJJSA-N
MW258.25 g/mol
LogP0.59
Rot. Bonds2

About (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine

(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine (PubChem CID 11892078) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine.

Molecular Properties

Compound Name(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine
PubChem CID11892078
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine
SMILESN[C@H]1CO[S@](=O)O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O5S/c10-8-5-15-17(14)16-9(8)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/t8-,9-,17-/m0/s1
InChIKeyYVIPBFMAZYCJJP-GSRNSYJJSA-N
XLogP0.59
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.59
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

2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
(2R,4S)-4-phenyl-1,3,2-dioxathiolane 2-oxide
CID 10921184
(4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one
CID 99973008
(2R,5R)-2,5-bis(4-nitrophenyl)oxolane
CID 14770197
(4R)-4-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 12065059
(7R,7aR)-7-(4-nitrophenyl)-1,3,4,5,7,7a-hexahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-4-ium
CID 6935181
7-(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole
CID 3745519
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
(2R,3S)-2-ethenyl-3-(4-nitrophenyl)oxirane
CID 15358071

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine?
The IUPAC name of (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine (CID 11892078) is (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine.
What is the SMILES notation for (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine?
The canonical SMILES for (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine is N[C@H]1CO[S@](=O)O[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine?
The InChIKey is YVIPBFMAZYCJJP-GSRNSYJJSA-N. The full InChI is InChI=1S/C9H10N2O5S/c10-8-5-15-17(14)16-9(8)6-1-3-7(4-2-6)11(12)13/h1-4,8-9H,5,10H2/t8-,9-,17-/m0/s1.
What are the key properties of (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine?
(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine has a molecular weight of 258.25 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine is sourced from PubChem (CID 11892078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).