(2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate

C11H13NO6 — CID 76851845

IUPAC(2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate
SMILESCCc1cnc(OC(=O)O)c(OC(=O)O)c1CC
InChIInChI=1S/C11H13NO6/c1-3-6-5-12-9(18-11(15)16)8(7(6)4-2)17-10(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMIKXXSLHYJJIEX-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.32
Rot. Bonds4

About (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate

(2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate (PubChem CID 76851845) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate
PubChem CID76851845
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name(2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate
SMILESCCc1cnc(OC(=O)O)c(OC(=O)O)c1CC
InChIInChI=1S/C11H13NO6/c1-3-6-5-12-9(18-11(15)16)8(7(6)4-2)17-10(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMIKXXSLHYJJIEX-UHFFFAOYSA-N
XLogP2.32
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate?
The IUPAC name of (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate (CID 76851845) is (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate.
What is the SMILES notation for (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate?
The canonical SMILES for (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate is CCc1cnc(OC(=O)O)c(OC(=O)O)c1CC.
What is the InChIKey of (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate?
The InChIKey is MIKXXSLHYJJIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-3-6-5-12-9(18-11(15)16)8(7(6)4-2)17-10(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate?
(2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate has a molecular weight of 255.23 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxyoxy-4,5-diethyl-3-pyridinyl) hydrogen carbonate is sourced from PubChem (CID 76851845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).