ethenylazanium;phthalate

C12H16N2O4 — CID 67748606

IUPACethenylazanium;phthalate
SMILESC=C[NH3+].C=C[NH3+].O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C2H5N/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-3/h1-4H,(H,9,10)(H,11,12);2*2H,1,3H2
InChIKeyJEJAXNWSHWWYIJ-UHFFFAOYSA-N
MW252.27 g/mol
LogP-2.84
Rot. Bonds2

About ethenylazanium;phthalate

ethenylazanium;phthalate (PubChem CID 67748606) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethenylazanium;phthalate.

Molecular Properties

Compound Nameethenylazanium;phthalate
PubChem CID67748606
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethenylazanium;phthalate
SMILESC=C[NH3+].C=C[NH3+].O=C([O-])c1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O4.2C2H5N/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-3/h1-4H,(H,9,10)(H,11,12);2*2H,1,3H2
InChIKeyJEJAXNWSHWWYIJ-UHFFFAOYSA-N
XLogP-2.84
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-2.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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disodium;hydron;phthalate
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bis(lead(2+));phthalate;dihydroxide
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strontium;barium(2+);phthalate;zirconium(4+)
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CID 173313975
CID 173313975
sodium 2-ethenylbenzoate
CID 23721872
tris(2-ethenylbenzoate);iron(3+)
CID 18680456
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Frequently Asked Questions

What is the IUPAC name of ethenylazanium;phthalate?
The IUPAC name of ethenylazanium;phthalate (CID 67748606) is ethenylazanium;phthalate.
What is the SMILES notation for ethenylazanium;phthalate?
The canonical SMILES for ethenylazanium;phthalate is C=C[NH3+].C=C[NH3+].O=C([O-])c1ccccc1C(=O)[O-].
What is the InChIKey of ethenylazanium;phthalate?
The InChIKey is JEJAXNWSHWWYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.2C2H5N/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-3/h1-4H,(H,9,10)(H,11,12);2*2H,1,3H2.
What are the key properties of ethenylazanium;phthalate?
ethenylazanium;phthalate has a molecular weight of 252.27 g/mol, XLogP of -2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenylazanium;phthalate is sourced from PubChem (CID 67748606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).