[(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium

C9H16N3O3+ — CID 54294914

IUPAC[(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(On1c(O)ccc1O)=[N+](C)C
InChIInChI=1S/C9H15N3O3/c1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14/h5-6H,1-4H3,(H-,13,14)/p+1
InChIKeySACZFEPMZLHARV-UHFFFAOYSA-O
MW214.25 g/mol
LogP-0.48
Rot. Bonds1

About [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium

[(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium (PubChem CID 54294914) has the molecular formula C9H16N3O3+ and a molecular weight of 214.25 g/mol. Its IUPAC name is [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
PubChem CID54294914
Molecular FormulaC9H16N3O3+
Molecular Weight214.25 g/mol
Exact Mass214.12
IUPAC Name[(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
SMILESCN(C)C(On1c(O)ccc1O)=[N+](C)C
InChIInChI=1S/C9H15N3O3/c1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14/h5-6H,1-4H3,(H-,13,14)/p+1
InChIKeySACZFEPMZLHARV-UHFFFAOYSA-O
XLogP-0.48
TPSA60.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Methylpyrrole-2,5-diol
CID 21326740
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
1-Iodopyrrole-2,5-diol
CID 53748320
1-Hydroxypyrrole-2,5-diol
CID 53887891
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
1-Pentylpyrrole-2,5-diol
CID 54382624
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
1-(3,4,4-Trifluorobut-3-enyl)pyrrole-2,5-diol
CID 53856482

Frequently Asked Questions

What is the IUPAC name of [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium?
The IUPAC name of [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium (CID 54294914) is [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium.
What is the SMILES notation for [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium?
The canonical SMILES for [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium is CN(C)C(On1c(O)ccc1O)=[N+](C)C.
What is the InChIKey of [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium?
The InChIKey is SACZFEPMZLHARV-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N3O3/c1-10(2)9(11(3)4)15-12-7(13)5-6-8(12)14/h5-6H,1-4H3,(H-,13,14)/p+1.
What are the key properties of [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium?
[(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 214.25 g/mol, XLogP of -0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-dihydroxypyrrol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 54294914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).