(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol

C11H14N2O6 — CID 1361039

IUPAC(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cccc(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C11H14N2O6/c14-8-5-19-11(10(16)9(8)15)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9+,10-,11+/m1/s1
InChIKeyLZYBXOWFOCKWJE-YTWAJWBKSA-N
MW270.24 g/mol
LogP-0.55
Rot. Bonds3

About (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol (PubChem CID 1361039) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
PubChem CID1361039
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cccc(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C11H14N2O6/c14-8-5-19-11(10(16)9(8)15)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9+,10-,11+/m1/s1
InChIKeyLZYBXOWFOCKWJE-YTWAJWBKSA-N
XLogP-0.55
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol 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

(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 7123834
(2R,3R,4R,5S)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 98396915
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168
(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol
CID 7231161
(2S,3R,4R,5R)-2-[3-[hydroxy(oxido)amino]anilino]oxane-3,4,5-triol
CID 163181390
(2R,3R,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728370
3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998744
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
3-methyl-4-(3-nitroanilino)oxolane-3-carboxylic acid
CID 66248149
4-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonamide
CID 131843395

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol (CID 1361039) is (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol is O=[N+]([O-])c1cccc(N[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol?
The InChIKey is LZYBXOWFOCKWJE-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H14N2O6/c14-8-5-19-11(10(16)9(8)15)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9+,10-,11+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol has a molecular weight of 270.24 g/mol, XLogP of -0.55, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol is sourced from PubChem (CID 1361039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).