2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile

C20H20N2O9 — CID 130455379

IUPAC2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
SMILESCc1cc(Oc2ccccc2C#N)c([N+](=O)[O-])cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20N2O9/c1-10-6-15(29-13-5-3-2-4-11(13)8-21)12(22(27)28)7-14(10)30-20-19(26)18(25)17(24)16(9-23)31-20/h2-7,16-20,23-26H,9H2,1H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyBAGVLHOGIGVWNO-SLHNCBLASA-N
MW432.39 g/mol
LogP0.75
Rot. Bonds6

About 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile

2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile (PubChem CID 130455379) has the molecular formula C20H20N2O9 and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile.

Molecular Properties

Compound Name2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
PubChem CID130455379
Molecular FormulaC20H20N2O9
Molecular Weight432.39 g/mol
Exact Mass432.12
IUPAC Name2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
SMILESCc1cc(Oc2ccccc2C#N)c([N+](=O)[O-])cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20N2O9/c1-10-6-15(29-13-5-3-2-4-11(13)8-21)12(22(27)28)7-14(10)30-20-19(26)18(25)17(24)16(9-23)31-20/h2-7,16-20,23-26H,9H2,1H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyBAGVLHOGIGVWNO-SLHNCBLASA-N
XLogP0.75
TPSA175.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 50.75
H-Bond Donors ≤ 54
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

4-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
CID 130455355
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
2-(hydroxymethyl)-6-(4-isoquinolin-7-yloxy-2-methyl-5-nitrophenoxy)oxane-3,4,5-triol
CID 130469565
2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 118297332
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082322
(3R,4S,5R,6R)-2-(4-deuterio-2-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54014805
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile?
The IUPAC name of 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile (CID 130455379) is 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile.
What is the SMILES notation for 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile?
The canonical SMILES for 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile is Cc1cc(Oc2ccccc2C#N)c([N+](=O)[O-])cc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile?
The InChIKey is BAGVLHOGIGVWNO-SLHNCBLASA-N. The full InChI is InChI=1S/C20H20N2O9/c1-10-6-15(29-13-5-3-2-4-11(13)8-21)12(22(27)28)7-14(10)30-20-19(26)18(25)17(24)16(9-23)31-20/h2-7,16-20,23-26H,9H2,1H3/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile?
2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile has a molecular weight of 432.39 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile is sourced from PubChem (CID 130455379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).