(E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium

C6H12N3O3- — CID 136618162

IUPAC(E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium
SMILES[O-]/N=[N+](/[O-])N1CCCC(CO)C1
InChIInChI=1S/C6H13N3O3/c10-5-6-2-1-3-8(4-6)9(12)7-11/h6,10-11H,1-5H2/p-1/b9-7+
InChIKeyKTOLMGDIOKHHDE-VQHVLOKHSA-M
MW174.18 g/mol
LogP0.07
Rot. Bonds2

About (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium

(E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium (PubChem CID 136618162) has the molecular formula C6H12N3O3- and a molecular weight of 174.18 g/mol. Its IUPAC name is (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium.

Molecular Properties

Compound Name(E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium
PubChem CID136618162
Molecular FormulaC6H12N3O3-
Molecular Weight174.18 g/mol
Exact Mass174.09
IUPAC Name(E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium
SMILES[O-]/N=[N+](/[O-])N1CCCC(CO)C1
InChIInChI=1S/C6H13N3O3/c10-5-6-2-1-3-8(4-6)9(12)7-11/h6,10-11H,1-5H2/p-1/b9-7+
InChIKeyKTOLMGDIOKHHDE-VQHVLOKHSA-M
XLogP0.07
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium
CID 136618116
(Z)-hydroxy-hydroxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]azanium
CID 137003763
(1-chloropiperidin-3-yl)methanol
CID 123689444
[3-(hydroxymethyl)piperidin-1-yl]-λ2-stannane
CID 174736400
CID 172570725
CID 172570725
ethane;(1-methylpiperidin-3-yl)methanol
CID 142013659
3-ethyl-1-nitropiperidine
CID 89414391
[(3S)-1-ethylpiperidin-3-yl]methanol
CID 26722496
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
[(3R)-1-(cyclooctylmethyl)piperidin-3-yl]methanol
CID 91565820
hydroxyimino-[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
CID 136700336
[1-(cyclohexylmethyl)piperidin-3-yl]methanol
CID 3488104

Frequently Asked Questions

What is the IUPAC name of (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium?
The IUPAC name of (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium (CID 136618162) is (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium.
What is the SMILES notation for (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium?
The canonical SMILES for (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium is [O-]/N=[N+](/[O-])N1CCCC(CO)C1.
What is the InChIKey of (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium?
The InChIKey is KTOLMGDIOKHHDE-VQHVLOKHSA-M. The full InChI is InChI=1S/C6H13N3O3/c10-5-6-2-1-3-8(4-6)9(12)7-11/h6,10-11H,1-5H2/p-1/b9-7+.
What are the key properties of (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium?
(E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium has a molecular weight of 174.18 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium is sourced from PubChem (CID 136618162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).