[2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium

C6H13N3O2 — CID 163918720

IUPAC[2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium
SMILESC/N=[N+](\[O-])N1CCCC1CO
InChIInChI=1S/C6H13N3O2/c1-7-9(11)8-4-2-3-6(8)5-10/h6,10H,2-5H2,1H3/b9-7-
InChIKeyUFPBICYFYKAREG-CLFYSBASSA-N
MW159.19 g/mol
LogP-0.05
Rot. Bonds2

About [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium

[2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium (PubChem CID 163918720) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium.

Molecular Properties

Compound Name[2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium
PubChem CID163918720
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name[2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium
SMILESC/N=[N+](\[O-])N1CCCC1CO
InChIInChI=1S/C6H13N3O2/c1-7-9(11)8-4-2-3-6(8)5-10/h6,10H,2-5H2,1H3/b9-7-
InChIKeyUFPBICYFYKAREG-CLFYSBASSA-N
XLogP-0.05
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

hydroxyimino-[2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
CID 136700336
(Z)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 25179308
(1-methylpyrrolidin-2-yl)methanol;yttrium
CID 164903793
[(2S)-1-chloropyrrolidin-2-yl]methanol
CID 89280980
(Z)-(2-carboxypyrrolidin-1-yl)-hydroxyimino-oxidoazanium
CID 135530191
(1-hydroxypiperidin-2-yl)methanol
CID 91286383
(1-aminopyrrolidin-2-yl)methanol
CID 13311692
[(2S)-1-(114C)methylpyrrolidin-2-yl]methanol
CID 169020571
cyclohexane;[(2S)-1-methylpyrrolidin-2-yl]methanol;molecular hydrogen
CID 143951282
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
[(2R)-1-[(E)-propylideneamino]pyrrolidin-2-yl]methanol
CID 89018804
[(2S)-1-(2-ethylbutyl)pyrrolidin-2-yl]methanol
CID 82929584

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium?
The IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium (CID 163918720) is [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium.
What is the SMILES notation for [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium?
The canonical SMILES for [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium is C/N=[N+](\[O-])N1CCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium?
The InChIKey is UFPBICYFYKAREG-CLFYSBASSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-7-9(11)8-4-2-3-6(8)5-10/h6,10H,2-5H2,1H3/b9-7-.
What are the key properties of [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium?
[2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium has a molecular weight of 159.19 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)pyrrolidin-1-yl]-methylimino-oxidoazanium is sourced from PubChem (CID 163918720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).