azanium benzenecarboperoxoate

C7H9NO3 — CID 141076857

IUPACazanium benzenecarboperoxoate
SMILESO=C(O[O-])c1ccccc1.[NH4+]
InChIInChI=1S/C7H6O3.H3N/c8-7(10-9)6-4-2-1-3-5-6;/h1-5,9H;1H3
InChIKeyCXGLJJAPLCBVJT-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.49
Rot. Bonds1

About azanium benzenecarboperoxoate

azanium benzenecarboperoxoate (PubChem CID 141076857) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is azanium benzenecarboperoxoate.

Molecular Properties

Compound Nameazanium benzenecarboperoxoate
PubChem CID141076857
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Nameazanium benzenecarboperoxoate
SMILESO=C(O[O-])c1ccccc1.[NH4+]
InChIInChI=1S/C7H6O3.H3N/c8-7(10-9)6-4-2-1-3-5-6;/h1-5,9H;1H3
InChIKeyCXGLJJAPLCBVJT-UHFFFAOYSA-N
XLogP0.49
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze azanium benzenecarboperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
magnesium 4-oxidooxycarbonylbenzoate
CID 22000839
azanium benzoate
CID 15830
triazanium;tribenzoate
CID 161450646
methyl benzoate;hydrate
CID 141218240
benzoyl benzenecarboperoxoate;trioxirane
CID 174834892
CID 157228504
CID 157228504
dibenzoyloxyboranyl benzoate
CID 139803166
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
sodium;hydride;nitro benzoate
CID 174940783

Frequently Asked Questions

What is the IUPAC name of azanium benzenecarboperoxoate?
The IUPAC name of azanium benzenecarboperoxoate (CID 141076857) is azanium benzenecarboperoxoate.
What is the SMILES notation for azanium benzenecarboperoxoate?
The canonical SMILES for azanium benzenecarboperoxoate is O=C(O[O-])c1ccccc1.[NH4+].
What is the InChIKey of azanium benzenecarboperoxoate?
The InChIKey is CXGLJJAPLCBVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.H3N/c8-7(10-9)6-4-2-1-3-5-6;/h1-5,9H;1H3.
What are the key properties of azanium benzenecarboperoxoate?
azanium benzenecarboperoxoate has a molecular weight of 155.15 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium benzenecarboperoxoate is sourced from PubChem (CID 141076857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).