2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile

C13H14N2O8 — CID 118297332

IUPAC2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
SMILESN#Cc1cc(OC2OC(CO)C(O)[C@@H](O)C2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O8/c14-4-6-3-7(1-2-8(6)15(20)21)22-13-12(19)11(18)10(17)9(5-16)23-13/h1-3,9-13,16-19H,5H2/t9?,10?,11-,12?,13?/m1/s1
InChIKeyAFAMKVXDUIBSDO-ZLXUSHJUSA-N
MW326.26 g/mol
LogP-1.35
Rot. Bonds4

About 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile

2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile (PubChem CID 118297332) has the molecular formula C13H14N2O8 and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
PubChem CID118297332
Molecular FormulaC13H14N2O8
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC Name2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
SMILESN#Cc1cc(OC2OC(CO)C(O)[C@@H](O)C2O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O8/c14-4-6-3-7(1-2-8(6)15(20)21)22-13-12(19)11(18)10(17)9(5-16)23-13/h1-3,9-13,16-19H,5H2/t9?,10?,11-,12?,13?/m1/s1
InChIKeyAFAMKVXDUIBSDO-ZLXUSHJUSA-N
XLogP-1.35
TPSA166.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
4-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
CID 130455355
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
2-[5-methyl-2-nitro-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]benzonitrile
CID 130455379
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
4-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10200078
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile?
The IUPAC name of 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile (CID 118297332) is 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile is N#Cc1cc(OC2OC(CO)C(O)[C@@H](O)C2O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile?
The InChIKey is AFAMKVXDUIBSDO-ZLXUSHJUSA-N. The full InChI is InChI=1S/C13H14N2O8/c14-4-6-3-7(1-2-8(6)15(20)21)22-13-12(19)11(18)10(17)9(5-16)23-13/h1-3,9-13,16-19H,5H2/t9?,10?,11-,12?,13?/m1/s1.
What are the key properties of 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile?
2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile has a molecular weight of 326.26 g/mol, XLogP of -1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[(4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118297332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).