azanium phenyl carbonate

C7H9NO3 — CID 21418846

IUPACazanium phenyl carbonate
SMILESO=C([O-])Oc1ccccc1.[NH4+]
InChIInChI=1S/C7H6O3.H3N/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChIKeySMXNMQHWPKMAHY-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.78
Rot. Bonds1

About azanium phenyl carbonate

azanium phenyl carbonate (PubChem CID 21418846) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is azanium phenyl carbonate.

Molecular Properties

Compound Nameazanium phenyl carbonate
PubChem CID21418846
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Nameazanium phenyl carbonate
SMILESO=C([O-])Oc1ccccc1.[NH4+]
InChIInChI=1S/C7H6O3.H3N/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
InChIKeySMXNMQHWPKMAHY-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

disodium phenyl carbonate
CID 175143803
aluminum phenyl carbonate
CID 175478970
cyclohexane-1,2-dione;phenyl carbonate
CID 21326800
diphenyl oxalate;ethane
CID 162013592
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
iron;phenyl carbonochloridate
CID 159914445
phenyl N-(phenoxycarbonylamino)carbamate
CID 14365715
phenyl N-phenoxycarbonylcarbamate
CID 11043392
phenyl acetate;hydroiodide
CID 172788123
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
1-ethyl-3-methylimidazol-3-ium;phenyl carbonate
CID 139846060
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate
CID 178179791

Frequently Asked Questions

What is the IUPAC name of azanium phenyl carbonate?
The IUPAC name of azanium phenyl carbonate (CID 21418846) is azanium phenyl carbonate.
What is the SMILES notation for azanium phenyl carbonate?
The canonical SMILES for azanium phenyl carbonate is O=C([O-])Oc1ccccc1.[NH4+].
What is the InChIKey of azanium phenyl carbonate?
The InChIKey is SMXNMQHWPKMAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.H3N/c8-7(9)10-6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3.
What are the key properties of azanium phenyl carbonate?
azanium phenyl carbonate has a molecular weight of 155.15 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium phenyl carbonate is sourced from PubChem (CID 21418846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).