2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol

C12H16N2O6 — CID 2848679

IUPAC2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol
SMILESCC1OC(Nc2cccc([N+](=O)[O-])c2)C(O)C(O)C1O
InChIInChI=1S/C12H16N2O6/c1-6-9(15)10(16)11(17)12(20-6)13-7-3-2-4-8(5-7)14(18)19/h2-6,9-13,15-17H,1H3
InChIKeyBDCSZHDDKFSAHA-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.17
Rot. Bonds3

About 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol

2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol (PubChem CID 2848679) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol
PubChem CID2848679
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol
SMILESCC1OC(Nc2cccc([N+](=O)[O-])c2)C(O)C(O)C1O
InChIInChI=1S/C12H16N2O6/c1-6-9(15)10(16)11(17)12(20-6)13-7-3-2-4-8(5-7)14(18)19/h2-6,9-13,15-17H,1H3
InChIKeyBDCSZHDDKFSAHA-UHFFFAOYSA-N
XLogP-0.17
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 ≤ 5-0.17
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol?
The IUPAC name of 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol (CID 2848679) is 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol.
What is the SMILES notation for 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol?
The canonical SMILES for 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol is CC1OC(Nc2cccc([N+](=O)[O-])c2)C(O)C(O)C1O.
What is the InChIKey of 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol?
The InChIKey is BDCSZHDDKFSAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-6-9(15)10(16)11(17)12(20-6)13-7-3-2-4-8(5-7)14(18)19/h2-6,9-13,15-17H,1H3.
What are the key properties of 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol?
2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol has a molecular weight of 284.27 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-nitroanilino)oxane-3,4,5-triol is sourced from PubChem (CID 2848679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).