azanium;hydron;phthalate

C8H9NO4 — CID 22608973

IUPACazanium;hydron;phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].[H+].[NH4+]
InChIInChI=1S/C8H6O4.H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);1H3
InChIKeyOSKNUZYLXFBIHL-UHFFFAOYSA-N
MW183.16 g/mol
LogP-1.10
Rot. Bonds2

About azanium;hydron;phthalate

azanium;hydron;phthalate (PubChem CID 22608973) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is azanium;hydron;phthalate.

Molecular Properties

Compound Nameazanium;hydron;phthalate
PubChem CID22608973
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Nameazanium;hydron;phthalate
SMILESO=C([O-])c1ccccc1C(=O)[O-].[H+].[NH4+]
InChIInChI=1S/C8H6O4.H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);1H3
InChIKeyOSKNUZYLXFBIHL-UHFFFAOYSA-N
XLogP-1.10
TPSA116.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Benzoyl Peroxide
CID 7187
Phthalic Acid
CID 1017
Sodium Benzoate
CID 517055
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Phthalic Anhydride
CID 6811
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561

Frequently Asked Questions

What is the IUPAC name of azanium;hydron;phthalate?
The IUPAC name of azanium;hydron;phthalate (CID 22608973) is azanium;hydron;phthalate.
What is the SMILES notation for azanium;hydron;phthalate?
The canonical SMILES for azanium;hydron;phthalate is O=C([O-])c1ccccc1C(=O)[O-].[H+].[NH4+].
What is the InChIKey of azanium;hydron;phthalate?
The InChIKey is OSKNUZYLXFBIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.H3N/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4H,(H,9,10)(H,11,12);1H3.
What are the key properties of azanium;hydron;phthalate?
azanium;hydron;phthalate has a molecular weight of 183.16 g/mol, XLogP of -1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;hydron;phthalate is sourced from PubChem (CID 22608973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).