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

C12H16N2O6 — CID 7065168

IUPAC(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
SMILESCc1ccc([N+](=O)[O-])cc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyFFXFFAHBRXFFAV-WISYIIOYSA-N
MW284.27 g/mol
LogP-0.25
Rot. Bonds3

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

(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol (PubChem CID 7065168) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
PubChem CID7065168
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
SMILESCc1ccc([N+](=O)[O-])cc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10-,11+,12-/m1/s1
InChIKeyFFXFFAHBRXFFAV-WISYIIOYSA-N
XLogP-0.25
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.25
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'}

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Related Compounds

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
(2S,3S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7441609
2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 2848789
(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 22524556
(2R,3R,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728370
3-methyl-N-(2-methyl-5-nitrophenyl)oxan-4-amine
CID 114240471
2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolan-3-ol
CID 2848917
2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848761
N-(2-methyl-5-nitrophenyl)adamantan-2-amine
CID 43718569

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol (CID 7065168) is (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol is Cc1ccc([N+](=O)[O-])cc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol?
The InChIKey is FFXFFAHBRXFFAV-WISYIIOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-6-2-3-7(14(18)19)4-8(6)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol?
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol has a molecular weight of 284.27 g/mol, XLogP of -0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol is sourced from PubChem (CID 7065168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).