(4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate

C13H9NO6 — CID 67801481

IUPAC(4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccccc2)cc1OC(=O)O
InChIInChI=1S/C13H9NO6/c15-12(16)19-10-6-9(8-4-2-1-3-5-8)14-7-11(10)20-13(17)18/h1-7H,(H,15,16)(H,17,18)
InChIKeyZBTANNHBENUYSO-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.86
Rot. Bonds3

About (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate

(4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate (PubChem CID 67801481) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate
PubChem CID67801481
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name(4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate
SMILESO=C(O)Oc1cnc(-c2ccccc2)cc1OC(=O)O
InChIInChI=1S/C13H9NO6/c15-12(16)19-10-6-9(8-4-2-1-3-5-8)14-7-11(10)20-13(17)18/h1-7H,(H,15,16)(H,17,18)
InChIKeyZBTANNHBENUYSO-UHFFFAOYSA-N
XLogP2.86
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate?
The IUPAC name of (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate (CID 67801481) is (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate.
What is the SMILES notation for (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate?
The canonical SMILES for (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate is O=C(O)Oc1cnc(-c2ccccc2)cc1OC(=O)O.
What is the InChIKey of (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate?
The InChIKey is ZBTANNHBENUYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c15-12(16)19-10-6-9(8-4-2-1-3-5-8)14-7-11(10)20-13(17)18/h1-7H,(H,15,16)(H,17,18).
What are the key properties of (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate?
(4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate has a molecular weight of 275.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyoxy-6-phenyl-3-pyridinyl) hydrogen carbonate is sourced from PubChem (CID 67801481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).