1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium

C15H18N4O5 — CID 154333261

IUPAC1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
SMILESCC(ON=[N+]([O-])N1CCC(CO)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N4O5/c1-10(24-16-19(23)17-7-6-11(8-17)9-20)18-14(21)12-4-2-3-5-13(12)15(18)22/h2-5,10-11,20H,6-9H2,1H3
InChIKeyNGOSFTJCPQABQU-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.75
Rot. Bonds5

About 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium

1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium (PubChem CID 154333261) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
PubChem CID154333261
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium
SMILESCC(ON=[N+]([O-])N1CCC(CO)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N4O5/c1-10(24-16-19(23)17-7-6-11(8-17)9-20)18-14(21)12-4-2-3-5-13(12)15(18)22/h2-5,10-11,20H,6-9H2,1H3
InChIKeyNGOSFTJCPQABQU-UHFFFAOYSA-N
XLogP0.75
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.75
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

(Z)-1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[4-(hydroxymethyl)piperidin-1-yl]-oxidoazanium
CID 118237813
(1,3-dioxoisoindol-2-yl)methoxyimino-[3-(hydroxymethyl)azetidin-1-yl]-oxidoazanium
CID 118237799
(E)-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxido-oxidoiminoazanium
CID 136618116
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
(E)-[3-(hydroxymethyl)piperidin-1-yl]-oxido-oxidoiminoazanium
CID 136618162
(Z)-hydroxy-hydroxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]azanium
CID 137003763
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4648818
[1-(2-phenylpropylsulfonyl)pyrrolidin-3-yl]methanol
CID 80686704
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium?
The IUPAC name of 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium (CID 154333261) is 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium.
What is the SMILES notation for 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium?
The canonical SMILES for 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium is CC(ON=[N+]([O-])N1CCC(CO)C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium?
The InChIKey is NGOSFTJCPQABQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-10(24-16-19(23)17-7-6-11(8-17)9-20)18-14(21)12-4-2-3-5-13(12)15(18)22/h2-5,10-11,20H,6-9H2,1H3.
What are the key properties of 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium?
1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium has a molecular weight of 334.33 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-2-yl)ethoxyimino-[3-(hydroxymethyl)pyrrolidin-1-yl]-oxidoazanium is sourced from PubChem (CID 154333261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).