phenyl pyridin-1-ium-1-yl carbonate

C12H10NO3+ — CID 58609450

IUPACphenyl pyridin-1-ium-1-yl carbonate
SMILESO=C(Oc1ccccc1)O[n+]1ccccc1
InChIInChI=1S/C12H10NO3/c14-12(15-11-7-3-1-4-8-11)16-13-9-5-2-6-10-13/h1-10H/q+1
InChIKeyBWHOUCOYZRSAME-UHFFFAOYSA-N
MW216.22 g/mol
LogP1.60
Rot. Bonds2

About phenyl pyridin-1-ium-1-yl carbonate

phenyl pyridin-1-ium-1-yl carbonate (PubChem CID 58609450) has the molecular formula C12H10NO3+ and a molecular weight of 216.22 g/mol. Its IUPAC name is phenyl pyridin-1-ium-1-yl carbonate.

Molecular Properties

Compound Namephenyl pyridin-1-ium-1-yl carbonate
PubChem CID58609450
Molecular FormulaC12H10NO3+
Molecular Weight216.22 g/mol
Exact Mass216.07
IUPAC Namephenyl pyridin-1-ium-1-yl carbonate
SMILESO=C(Oc1ccccc1)O[n+]1ccccc1
InChIInChI=1S/C12H10NO3/c14-12(15-11-7-3-1-4-8-11)16-13-9-5-2-6-10-13/h1-10H/q+1
InChIKeyBWHOUCOYZRSAME-UHFFFAOYSA-N
XLogP1.60
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethane;molecular iodine
CID 159087497
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
diphenyl carbonate;phenyl acetate
CID 90936233
buta-1,3-diene;diphenyl carbonate
CID 87173366
ethane;methyl phenyl carbonate
CID 91113838
(4-fluorophenyl) phenyl carbonate
CID 555788
phenyl 2-pyridin-1-ium-1-ylacetate
CID 19773627
tert-butyl pyridin-1-ium-1-yl carbonate
CID 58571672
diphenyl carbonate;ethoxyethane
CID 67230205
phenyl sulfino carbonate
CID 56974658
azane;carbamoyl phenyl carbonate
CID 175328775

Frequently Asked Questions

What is the IUPAC name of phenyl pyridin-1-ium-1-yl carbonate?
The IUPAC name of phenyl pyridin-1-ium-1-yl carbonate (CID 58609450) is phenyl pyridin-1-ium-1-yl carbonate.
What is the SMILES notation for phenyl pyridin-1-ium-1-yl carbonate?
The canonical SMILES for phenyl pyridin-1-ium-1-yl carbonate is O=C(Oc1ccccc1)O[n+]1ccccc1.
What is the InChIKey of phenyl pyridin-1-ium-1-yl carbonate?
The InChIKey is BWHOUCOYZRSAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10NO3/c14-12(15-11-7-3-1-4-8-11)16-13-9-5-2-6-10-13/h1-10H/q+1.
What are the key properties of phenyl pyridin-1-ium-1-yl carbonate?
phenyl pyridin-1-ium-1-yl carbonate has a molecular weight of 216.22 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl pyridin-1-ium-1-yl carbonate is sourced from PubChem (CID 58609450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).