2-(6-nitroindol-1-yl)oxane-3,4,5-triol

C13H14N2O6 — CID 3102995

IUPAC2-(6-nitroindol-1-yl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc2ccn(C3OCC(O)C(O)C3O)c2c1
InChIInChI=1S/C13H14N2O6/c16-10-6-21-13(12(18)11(10)17)14-4-3-7-1-2-8(15(19)20)5-9(7)14/h1-5,10-13,16-18H,6H2
InChIKeyPCPAZZZWEYHKDO-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.16
Rot. Bonds2

About 2-(6-nitroindol-1-yl)oxane-3,4,5-triol

2-(6-nitroindol-1-yl)oxane-3,4,5-triol (PubChem CID 3102995) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-(6-nitroindol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(6-nitroindol-1-yl)oxane-3,4,5-triol
PubChem CID3102995
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-(6-nitroindol-1-yl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc2ccn(C3OCC(O)C(O)C3O)c2c1
InChIInChI=1S/C13H14N2O6/c16-10-6-21-13(12(18)11(10)17)14-4-3-7-1-2-8(15(19)20)5-9(7)14/h1-5,10-13,16-18H,6H2
InChIKeyPCPAZZZWEYHKDO-UHFFFAOYSA-N
XLogP0.16
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.16
H-Bond Donors ≤ 53
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-(6-nitroindol-1-yl)oxane-3,4,5-triol?
The IUPAC name of 2-(6-nitroindol-1-yl)oxane-3,4,5-triol (CID 3102995) is 2-(6-nitroindol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(6-nitroindol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for 2-(6-nitroindol-1-yl)oxane-3,4,5-triol is O=[N+]([O-])c1ccc2ccn(C3OCC(O)C(O)C3O)c2c1.
What is the InChIKey of 2-(6-nitroindol-1-yl)oxane-3,4,5-triol?
The InChIKey is PCPAZZZWEYHKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-10-6-21-13(12(18)11(10)17)14-4-3-7-1-2-8(15(19)20)5-9(7)14/h1-5,10-13,16-18H,6H2.
What are the key properties of 2-(6-nitroindol-1-yl)oxane-3,4,5-triol?
2-(6-nitroindol-1-yl)oxane-3,4,5-triol has a molecular weight of 294.26 g/mol, XLogP of 0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitroindol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 3102995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).