(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol

C16H23N3O8 — CID 86268277

IUPAC(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=[N+]([O-])c1ccc(O)c2ncccc12
InChIInChI=1S/C9H6N2O3.C7H17NO5/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,12H;4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyVCOYFBQMGLMLOV-WZTVWXICSA-N
MW385.37 g/mol
LogP-1.51
Rot. Bonds7

About (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol

(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol (PubChem CID 86268277) has the molecular formula C16H23N3O8 and a molecular weight of 385.37 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol
PubChem CID86268277
Molecular FormulaC16H23N3O8
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=[N+]([O-])c1ccc(O)c2ncccc12
InChIInChI=1S/C9H6N2O3.C7H17NO5/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,12H;4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyVCOYFBQMGLMLOV-WZTVWXICSA-N
XLogP-1.51
TPSA189.44 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.37
LogP ≤ 5-1.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

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CID 170820854
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CID 144616660
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CID 79108207
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol?
The IUPAC name of (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol (CID 86268277) is (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol.
What is the SMILES notation for (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol?
The canonical SMILES for (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=[N+]([O-])c1ccc(O)c2ncccc12.
What is the InChIKey of (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol?
The InChIKey is VCOYFBQMGLMLOV-WZTVWXICSA-N. The full InChI is InChI=1S/C9H6N2O3.C7H17NO5/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,12H;4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol?
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol has a molecular weight of 385.37 g/mol, XLogP of -1.51, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;5-nitroquinolin-8-ol is sourced from PubChem (CID 86268277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).