(4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one

C12H14N2O5 — CID 99973008

IUPAC(4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one
SMILESCN(C)[C@@H]1COC(=O)O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-13(2)10-7-18-12(15)19-11(10)8-3-5-9(6-4-8)14(16)17/h3-6,10-11H,7H2,1-2H3/t10-,11+/m1/s1
InChIKeyJVHRFDUBKQWSDL-MNOVXSKESA-N
MW266.25 g/mol
LogP1.73
Rot. Bonds3

About (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one

(4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one (PubChem CID 99973008) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one
PubChem CID99973008
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one
SMILESCN(C)[C@@H]1COC(=O)O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-13(2)10-7-18-12(15)19-11(10)8-3-5-9(6-4-8)14(16)17/h3-6,10-11H,7H2,1-2H3/t10-,11+/m1/s1
InChIKeyJVHRFDUBKQWSDL-MNOVXSKESA-N
XLogP1.73
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
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'}

Analyze (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(4R,5S)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 670521
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
(4R)-4-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 12065059
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one
CID 58868521
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
(2S,4S,5S)-4-(4-nitrophenyl)-2-oxo-1,3,2-dioxathian-5-amine
CID 11892078
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
(2S,3S)-3-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 155544931
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one?
The IUPAC name of (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one (CID 99973008) is (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one.
What is the SMILES notation for (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one?
The canonical SMILES for (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one is CN(C)[C@@H]1COC(=O)O[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one?
The InChIKey is JVHRFDUBKQWSDL-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14N2O5/c1-13(2)10-7-18-12(15)19-11(10)8-3-5-9(6-4-8)14(16)17/h3-6,10-11H,7H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one?
(4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one has a molecular weight of 266.25 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(dimethylamino)-4-(4-nitrophenyl)-1,3-dioxan-2-one is sourced from PubChem (CID 99973008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).