azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid

C13H17N4O7+ — CID 88694929

IUPACazane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCC(=O)[N+](N)(N)C(C)=O.N.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5.C4H10N3O2.H3N/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3(8)7(5,6)4(2)9;/h1-3H,(H,10,11);5-6H2,1-2H3;1H3/q;+1;
InChIKeyRGPHODYOKFOGLS-UHFFFAOYSA-N
MW341.30 g/mol
LogP-0.50
Rot. Bonds1

About azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid

azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid (PubChem CID 88694929) has the molecular formula C13H17N4O7+ and a molecular weight of 341.30 g/mol. Its IUPAC name is azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Nameazane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
PubChem CID88694929
Molecular FormulaC13H17N4O7+
Molecular Weight341.30 g/mol
Exact Mass341.11
IUPAC Nameazane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCC(=O)[N+](N)(N)C(C)=O.N.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H4O5.C4H10N3O2.H3N/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3(8)7(5,6)4(2)9;/h1-3H,(H,10,11);5-6H2,1-2H3;1H3/q;+1;
InChIKeyRGPHODYOKFOGLS-UHFFFAOYSA-N
XLogP-0.50
TPSA201.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
CID 20584029
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 175439389
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
CID 87560099
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
CID 170852170
1-benzylidene-3-oxo-2-benzofuran-5-carboxylic acid
CID 54100217
2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 88695752
3-[2-(1,3-dioxo-2-benzofuran-5-yl)propan-2-yl]benzoic acid
CID 89484684
potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)
CID 59303424
1,3-dioxo-2-benzofuran-5-carboxylic acid;phenyl 2-hydroxybenzoate
CID 87610326
5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione
CID 89311994

Frequently Asked Questions

What is the IUPAC name of azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The IUPAC name of azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid (CID 88694929) is azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The canonical SMILES for azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid is CC(=O)[N+](N)(N)C(C)=O.N.O=C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The InChIKey is RGPHODYOKFOGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5.C4H10N3O2.H3N/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-3(8)7(5,6)4(2)9;/h1-3H,(H,10,11);5-6H2,1-2H3;1H3/q;+1;.
What are the key properties of azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid?
azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid has a molecular weight of 341.30 g/mol, XLogP of -0.50, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 88694929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).