2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol

C12H16N2O6 — CID 3948768

IUPAC2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol
SMILESCc1ccc([N+](=O)[O-])c(NC2OC(CO)C(O)C2O)c1
InChIInChI=1S/C12H16N2O6/c1-6-2-3-8(14(18)19)7(4-6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3
InChIKeyJXVQQJXIAAZNPX-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.25
Rot. Bonds4

About 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol

2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol (PubChem CID 3948768) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol
PubChem CID3948768
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol
SMILESCc1ccc([N+](=O)[O-])c(NC2OC(CO)C(O)C2O)c1
InChIInChI=1S/C12H16N2O6/c1-6-2-3-8(14(18)19)7(4-6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3
InChIKeyJXVQQJXIAAZNPX-UHFFFAOYSA-N
XLogP-0.25
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol (CID 3948768) is 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol is Cc1ccc([N+](=O)[O-])c(NC2OC(CO)C(O)C2O)c1.
What is the InChIKey of 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol?
The InChIKey is JXVQQJXIAAZNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-6-2-3-8(14(18)19)7(4-6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3.
What are the key properties of 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol?
2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol has a molecular weight of 284.27 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(5-methyl-2-nitroanilino)oxolane-3,4-diol is sourced from PubChem (CID 3948768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).