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

C12H16N2O7 — CID 2848943

IUPAC2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccccc1NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-3-1-2-4-7(6)14(19)20/h1-4,8-13,15-18H,5H2
InChIKeyPKPQWHJLNLCBIJ-UHFFFAOYSA-N
MW300.27 g/mol
LogP-1.19
Rot. Bonds4

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

2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol (PubChem CID 2848943) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
PubChem CID2848943
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccccc1NC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-3-1-2-4-7(6)14(19)20/h1-4,8-13,15-18H,5H2
InChIKeyPKPQWHJLNLCBIJ-UHFFFAOYSA-N
XLogP-1.19
TPSA145.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074
(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
CID 7295978
(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7060162
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
(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)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol (CID 2848943) is 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol is O=[N+]([O-])c1ccccc1NC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol?
The InChIKey is PKPQWHJLNLCBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-3-1-2-4-7(6)14(19)20/h1-4,8-13,15-18H,5H2.
What are the key properties of 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol has a molecular weight of 300.27 g/mol, XLogP of -1.19, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol is sourced from PubChem (CID 2848943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).