azanium benzoate

C7H9NO2 — CID 15830

IUPACazanium benzoate
SMILESO=C([O-])c1ccccc1.[NH4+]
InChIInChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChIKeyVWSRWGFGAAKTQG-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.43
Rot. Bonds1

About azanium benzoate

azanium benzoate (PubChem CID 15830) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is azanium benzoate.

Molecular Properties

Compound Nameazanium benzoate
PubChem CID15830
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Nameazanium benzoate
SMILESO=C([O-])c1ccccc1.[NH4+]
InChIInChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChIKeyVWSRWGFGAAKTQG-UHFFFAOYSA-N
XLogP0.43
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

triazanium;tribenzoate
CID 161450646
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
cadmium(2+) benzoate
CID 22051861
platinum(4+) tetrabenzoate
CID 173022810
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
calcium dibenzoate
CID 90470399
barium(2+) benzoate
CID 22608800
cadmium benzoate
CID 170839001

Frequently Asked Questions

What is the IUPAC name of azanium benzoate?
The IUPAC name of azanium benzoate (CID 15830) is azanium benzoate.
What is the SMILES notation for azanium benzoate?
The canonical SMILES for azanium benzoate is O=C([O-])c1ccccc1.[NH4+].
What is the InChIKey of azanium benzoate?
The InChIKey is VWSRWGFGAAKTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3.
What are the key properties of azanium benzoate?
azanium benzoate has a molecular weight of 139.15 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium benzoate is sourced from PubChem (CID 15830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).