2,3,4,5-tetrahydroxyhexyl nitrite

C6H13NO6 — CID 163783121

IUPAC2,3,4,5-tetrahydroxyhexyl nitrite
SMILESCC(O)C(O)C(O)C(O)CON=O
InChIInChI=1S/C6H13NO6/c1-3(8)5(10)6(11)4(9)2-13-7-12/h3-6,8-11H,2H2,1H3
InChIKeyMQHOKQBOWPQYBO-UHFFFAOYSA-N
MW195.17 g/mol
LogP-1.85
Rot. Bonds6

About 2,3,4,5-tetrahydroxyhexyl nitrite

2,3,4,5-tetrahydroxyhexyl nitrite (PubChem CID 163783121) has the molecular formula C6H13NO6 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxyhexyl nitrite.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxyhexyl nitrite
PubChem CID163783121
Molecular FormulaC6H13NO6
Molecular Weight195.17 g/mol
Exact Mass195.07
IUPAC Name2,3,4,5-tetrahydroxyhexyl nitrite
SMILESCC(O)C(O)C(O)C(O)CON=O
InChIInChI=1S/C6H13NO6/c1-3(8)5(10)6(11)4(9)2-13-7-12/h3-6,8-11H,2H2,1H3
InChIKeyMQHOKQBOWPQYBO-UHFFFAOYSA-N
XLogP-1.85
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxypropyl] nitrite
CID 150898470
[(2S,3S,4S,5S)-2,3,4,5-tetrahydroxyhexyl] 2-aminoacetate
CID 175926950
(4R)-1-methoxypentane-2,3,4-triol
CID 174089991
(2S,3R,4S,5R)-heptane-2,3,4,5-tetrol
CID 118099468
(2S,3S,4S,5R)-hexane-2,3,4,5-tetrol
CID 92527383
ethenyl 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18-heptadecahydroxynonadecyl carbonate
CID 89096209
(2S,3S,4S,5S)-1-aminohexane-2,3,4,5-tetrol
CID 22861300
(5S)-octane-2,3,4,5,6,7-hexol
CID 173491903
heptane-2,3,4,5,6-pentol
CID 59809248
(2S,3R,4S,5R)-7,7-dimethyloctane-2,3,4,5-tetrol
CID 58202019
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
2-formamidopropyl nitrite
CID 143381347

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxyhexyl nitrite?
The IUPAC name of 2,3,4,5-tetrahydroxyhexyl nitrite (CID 163783121) is 2,3,4,5-tetrahydroxyhexyl nitrite.
What is the SMILES notation for 2,3,4,5-tetrahydroxyhexyl nitrite?
The canonical SMILES for 2,3,4,5-tetrahydroxyhexyl nitrite is CC(O)C(O)C(O)C(O)CON=O.
What is the InChIKey of 2,3,4,5-tetrahydroxyhexyl nitrite?
The InChIKey is MQHOKQBOWPQYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6/c1-3(8)5(10)6(11)4(9)2-13-7-12/h3-6,8-11H,2H2,1H3.
What are the key properties of 2,3,4,5-tetrahydroxyhexyl nitrite?
2,3,4,5-tetrahydroxyhexyl nitrite has a molecular weight of 195.17 g/mol, XLogP of -1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxyhexyl nitrite is sourced from PubChem (CID 163783121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).