[6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol

C10H18N2O5 — CID 58251878

IUPAC[6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESO=[N+]([O-])C12CC(CO)N(C(CO)C1)C(CO)C2
InChIInChI=1S/C10H18N2O5/c13-4-7-1-10(12(16)17)2-8(5-14)11(7)9(3-10)6-15/h7-9,13-15H,1-6H2
InChIKeyKLQFRAUJKWSXKM-UHFFFAOYSA-N
MW246.26 g/mol
LogP-1.42
Rot. Bonds4

About [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol

[6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 58251878) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name[6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID58251878
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name[6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESO=[N+]([O-])C12CC(CO)N(C(CO)C1)C(CO)C2
InChIInChI=1S/C10H18N2O5/c13-4-7-1-10(12(16)17)2-8(5-14)11(7)9(3-10)6-15/h7-9,13-15H,1-6H2
InChIKeyKLQFRAUJKWSXKM-UHFFFAOYSA-N
XLogP-1.42
TPSA107.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[6,7-bis(aminomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 58251882
N-[[(6R)-6,7-bis(acetamidomethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 59141398
3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
CID 14613935
2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
CID 535412
N-[(5S,7R)-3-nitro-1-adamantyl]nitramide
CID 134984736
5-(hydroxymethyl)-1-methylpyrrolidine-3,3-diol
CID 57027107
silver;ethane-1,2-diol;nitrate
CID 87126324
(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
CID 162211131
(2S,4R)-2,4-bis(hydroxymethyl)azetidine-1-carboxylic acid
CID 139578433
(2-nitro-1-bicyclo[3.1.0]hexanyl)methanol;hydrochloride
CID 157152841
azanium;ethanol;nitrate
CID 172727764
1,1,3,3,5,5-hexanitrocyclohexane
CID 161094538

Frequently Asked Questions

What is the IUPAC name of [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 58251878) is [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol is O=[N+]([O-])C12CC(CO)N(C(CO)C1)C(CO)C2.
What is the InChIKey of [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is KLQFRAUJKWSXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5/c13-4-7-1-10(12(16)17)2-8(5-14)11(7)9(3-10)6-15/h7-9,13-15H,1-6H2.
What are the key properties of [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol?
[6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 246.26 g/mol, XLogP of -1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-bis(hydroxymethyl)-4-nitro-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 58251878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).