[5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate

C11H13NO7 — CID 22363158

IUPAC[5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate
SMILESCC(C)COc1cc(OC(=O)O)cnc1OC(=O)O
InChIInChI=1S/C11H13NO7/c1-6(2)5-17-8-3-7(18-10(13)14)4-12-9(8)19-11(15)16/h3-4,6H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHRFVLNQYWCILHM-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.23
Rot. Bonds5

About [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate

[5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate (PubChem CID 22363158) has the molecular formula C11H13NO7 and a molecular weight of 271.23 g/mol. Its IUPAC name is [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate
PubChem CID22363158
Molecular FormulaC11H13NO7
Molecular Weight271.23 g/mol
Exact Mass271.07
IUPAC Name[5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate
SMILESCC(C)COc1cc(OC(=O)O)cnc1OC(=O)O
InChIInChI=1S/C11H13NO7/c1-6(2)5-17-8-3-7(18-10(13)14)4-12-9(8)19-11(15)16/h3-4,6H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyHRFVLNQYWCILHM-UHFFFAOYSA-N
XLogP2.23
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate (CID 22363158) is [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate is CC(C)COc1cc(OC(=O)O)cnc1OC(=O)O.
What is the InChIKey of [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate?
The InChIKey is HRFVLNQYWCILHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7/c1-6(2)5-17-8-3-7(18-10(13)14)4-12-9(8)19-11(15)16/h3-4,6H,5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate?
[5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate has a molecular weight of 271.23 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carboxyoxy-3-(2-methylpropoxy)-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 22363158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).