(1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium

C13H14N4O5 — CID 118237799

IUPAC(1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium
SMILESO=C1c2ccccc2C(=O)N1CON=[N+]([O-])N1CC(CO)C1
InChIInChI=1S/C13H14N4O5/c18-7-9-5-15(6-9)17(21)14-22-8-16-12(19)10-3-1-2-4-11(10)13(16)20/h1-4,9,18H,5-8H2
InChIKeyWBWSRLZHKKKBHF-UHFFFAOYSA-N
MW306.28 g/mol
LogP-0.03
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium

(1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium (PubChem CID 118237799) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium
PubChem CID118237799
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name(1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium
SMILESO=C1c2ccccc2C(=O)N1CON=[N+]([O-])N1CC(CO)C1
InChIInChI=1S/C13H14N4O5/c18-7-9-5-15(6-9)17(21)14-22-8-16-12(19)10-3-1-2-4-11(10)13(16)20/h1-4,9,18H,5-8H2
InChIKeyWBWSRLZHKKKBHF-UHFFFAOYSA-N
XLogP-0.03
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
CID 154333261
(Z)-1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[4-(hydroxymethyl)piperidin-1-yl]-oxidoazanium
CID 118237813
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706
2-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79420634
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110294886
2-[2-(3-aminopyrrolidin-1-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 119917686
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
2-[(3S)-3-hydroxy-4-nitrobutyl]isoindole-1,3-dione
CID 899214
2-[(3-aminopiperidin-1-yl)methyl]isoindole-1,3-dione
CID 55032217
2-(3-hydroxy-4-nitrobutyl)isoindole-1,3-dione
CID 2946072
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium (CID 118237799) is (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium is O=C1c2ccccc2C(=O)N1CON=[N+]([O-])N1CC(CO)C1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium?
The InChIKey is WBWSRLZHKKKBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c18-7-9-5-15(6-9)17(21)14-22-8-16-12(19)10-3-1-2-4-11(10)13(16)20/h1-4,9,18H,5-8H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium?
(1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium has a molecular weight of 306.28 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium is sourced from PubChem (CID 118237799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).