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

C12H16N2O6 — CID 2848735

IUPAC2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
SMILESCc1ccc(NC2OCC(O)C(O)C2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6/c1-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3
InChIKeyZEZYHXJBMLCEDJ-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.25
Rot. Bonds3

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

2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol (PubChem CID 2848735) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
PubChem CID2848735
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
SMILESCc1ccc(NC2OCC(O)C(O)C2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6/c1-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3
InChIKeyZEZYHXJBMLCEDJ-UHFFFAOYSA-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

(2R,3R,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728370
(2R,3S,4S,5S)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 124728371
(2R,3R,4R,5R)-2-(2-nitroanilino)oxane-3,4,5-triol
CID 7065335
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168
N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599074
(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
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
1-(3,5-dimethoxyphenyl)-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133357093
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863890
(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209508

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol?
The IUPAC name of 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol (CID 2848735) is 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol.
What is the SMILES notation for 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol?
The canonical SMILES for 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol is Cc1ccc(NC2OCC(O)C(O)C2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol?
The InChIKey is ZEZYHXJBMLCEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-6-2-3-7(8(4-6)14(18)19)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3.
What are the key properties of 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol?
2-(4-methyl-2-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 2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol is sourced from PubChem (CID 2848735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).