diazanium;phthalate

C8H12N2O4 — CID 6432521

IUPACdiazanium;phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C8H6O4.2H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);2*1H3
InChIKeyCHCFOMQHQIQBLZ-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.83
Rot. Bonds2

About diazanium;phthalate

diazanium;phthalate (PubChem CID 6432521) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is diazanium;phthalate.

Molecular Properties

Compound Namediazanium;phthalate
PubChem CID6432521
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namediazanium;phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].[NH4+].[NH4+]
InChIInChI=1S/C8H6O4.2H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);2*1H3
InChIKeyCHCFOMQHQIQBLZ-UHFFFAOYSA-N
XLogP-0.83
TPSA153.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diazanium;phthalate?
The IUPAC name of diazanium;phthalate (CID 6432521) is diazanium;phthalate.
What is the SMILES notation for diazanium;phthalate?
The canonical SMILES for diazanium;phthalate is O=C([O-])c1ccccc1C(=O)[O-].[NH4+].[NH4+].
What is the InChIKey of diazanium;phthalate?
The InChIKey is CHCFOMQHQIQBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);2*1H3.
What are the key properties of diazanium;phthalate?
diazanium;phthalate has a molecular weight of 200.19 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;phthalate is sourced from PubChem (CID 6432521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).