2,3,4,5,6-pentahydroxy-6-nitrohexanal

C6H11NO8 — CID 174867375

IUPAC2,3,4,5,6-pentahydroxy-6-nitrohexanal
SMILESO=CC(O)C(O)C(O)C(O)C(O)[N+](=O)[O-]
InChIInChI=1S/C6H11NO8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h1-6,9-13H
InChIKeyQFRMEYINJNZIHX-UHFFFAOYSA-N
MW225.15 g/mol
LogP-3.78
Rot. Bonds6

About 2,3,4,5,6-pentahydroxy-6-nitrohexanal

2,3,4,5,6-pentahydroxy-6-nitrohexanal (PubChem CID 174867375) has the molecular formula C6H11NO8 and a molecular weight of 225.15 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-6-nitrohexanal.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxy-6-nitrohexanal
PubChem CID174867375
Molecular FormulaC6H11NO8
Molecular Weight225.15 g/mol
Exact Mass225.05
IUPAC Name2,3,4,5,6-pentahydroxy-6-nitrohexanal
SMILESO=CC(O)C(O)C(O)C(O)C(O)[N+](=O)[O-]
InChIInChI=1S/C6H11NO8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h1-6,9-13H
InChIKeyQFRMEYINJNZIHX-UHFFFAOYSA-N
XLogP-3.78
TPSA161.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 5-3.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;nitric acid;2,3,4,5-tetrahydroxyhexanal
CID 174863024
formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal)
CID 173389886
(2R)-2,3,4,5-tetrahydroxyhexanal
CID 71774580
(2R,3R,4S)-2,3,4,5-tetrahydroxyhexanal
CID 10855815
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyhexanal
CID 6453351
(2S,3R,4R,5S)-2,3,4,5-tetrahydroxy(1,2,3,4,5,6-13C6)hexanal
CID 131953208
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
ethane;2,3,4,5-tetrahydroxyhexanal
CID 174774074
2,3,4-trihydroxy-5-methylsulfanylpentanal
CID 5460328
(2S)-2,3-dihydroxy-4-nitrobutanal
CID 72707826
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxy-6-nitrohexanal?
The IUPAC name of 2,3,4,5,6-pentahydroxy-6-nitrohexanal (CID 174867375) is 2,3,4,5,6-pentahydroxy-6-nitrohexanal.
What is the SMILES notation for 2,3,4,5,6-pentahydroxy-6-nitrohexanal?
The canonical SMILES for 2,3,4,5,6-pentahydroxy-6-nitrohexanal is O=CC(O)C(O)C(O)C(O)C(O)[N+](=O)[O-].
What is the InChIKey of 2,3,4,5,6-pentahydroxy-6-nitrohexanal?
The InChIKey is QFRMEYINJNZIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h1-6,9-13H.
What are the key properties of 2,3,4,5,6-pentahydroxy-6-nitrohexanal?
2,3,4,5,6-pentahydroxy-6-nitrohexanal has a molecular weight of 225.15 g/mol, XLogP of -3.78, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxy-6-nitrohexanal is sourced from PubChem (CID 174867375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).