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

C5H10N3O3- — CID 136618116

IUPAC(E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium
SMILES[O-]/N=[N+](/[O-])N1CCC(CO)C1
InChIInChI=1S/C5H11N3O3/c9-4-5-1-2-7(3-5)8(11)6-10/h5,9-10H,1-4H2/p-1/b8-6+
InChIKeyMBXLOXLSRPMQRG-SOFGYWHQSA-M
MW160.15 g/mol
LogP-0.32
Rot. Bonds2

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

(E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium (PubChem CID 136618116) has the molecular formula C5H10N3O3- and a molecular weight of 160.15 g/mol. Its IUPAC name is (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium.

Molecular Properties

Compound Name(E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium
PubChem CID136618116
Molecular FormulaC5H10N3O3-
Molecular Weight160.15 g/mol
Exact Mass160.07
IUPAC Name(E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium
SMILES[O-]/N=[N+](/[O-])N1CCC(CO)C1
InChIInChI=1S/C5H11N3O3/c9-4-5-1-2-7(3-5)8(11)6-10/h5,9-10H,1-4H2/p-1/b8-6+
InChIKeyMBXLOXLSRPMQRG-SOFGYWHQSA-M
XLogP-0.32
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.15
LogP ≤ 5-0.32
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)piperidin-1-yl]-oxido-oxidoiminoazanium
CID 136618162
(Z)-hydroxy-hydroxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]azanium
CID 137003763
1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
CID 154333261
[(3R)-1-methylsulfanylpyrrolidin-3-yl]methanol
CID 134460596
(1-propan-2-ylpyrrolidin-3-yl)methanol
CID 16641305
3-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 62372559
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
[1-(2-amino-4-nitrophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 115966948
(1-but-3-ynylpyrrolidin-3-yl)methanol
CID 62372268
[1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methanol
CID 62371884
(Z)-1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[4-(hydroxymethyl)piperidin-1-yl]-oxidoazanium
CID 118237813
N'-hydroxy-2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]ethanimidamide
CID 129393091

Frequently Asked Questions

What is the IUPAC name of (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium?
The IUPAC name of (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium (CID 136618116) is (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium.
What is the SMILES notation for (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium?
The canonical SMILES for (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium is [O-]/N=[N+](/[O-])N1CCC(CO)C1.
What is the InChIKey of (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium?
The InChIKey is MBXLOXLSRPMQRG-SOFGYWHQSA-M. The full InChI is InChI=1S/C5H11N3O3/c9-4-5-1-2-7(3-5)8(11)6-10/h5,9-10H,1-4H2/p-1/b8-6+.
What are the key properties of (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium?
(E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium has a molecular weight of 160.15 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium is sourced from PubChem (CID 136618116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).