[4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate

C13H8ClFN2O5 — CID 67417652

IUPAC[4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate
SMILESNc1cc(-c2ccc3c(c2F)OCO3)nc(OC(=O)O)c1Cl
InChIInChI=1S/C13H8ClFN2O5/c14-9-6(16)3-7(17-12(9)22-13(18)19)5-1-2-8-11(10(5)15)21-4-20-8/h1-3H,4H2,(H2,16,17)(H,18,19)
InChIKeyOJPSICGHRWHTMA-UHFFFAOYSA-N
MW326.67 g/mol
LogP2.91
Rot. Bonds2

About [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate

[4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate (PubChem CID 67417652) has the molecular formula C13H8ClFN2O5 and a molecular weight of 326.67 g/mol. Its IUPAC name is [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate
PubChem CID67417652
Molecular FormulaC13H8ClFN2O5
Molecular Weight326.67 g/mol
Exact Mass326.01
IUPAC Name[4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate
SMILESNc1cc(-c2ccc3c(c2F)OCO3)nc(OC(=O)O)c1Cl
InChIInChI=1S/C13H8ClFN2O5/c14-9-6(16)3-7(17-12(9)22-13(18)19)5-1-2-8-11(10(5)15)21-4-20-8/h1-3H,4H2,(H2,16,17)(H,18,19)
InChIKeyOJPSICGHRWHTMA-UHFFFAOYSA-N
XLogP2.91
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.67
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate (CID 67417652) is [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate is Nc1cc(-c2ccc3c(c2F)OCO3)nc(OC(=O)O)c1Cl.
What is the InChIKey of [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate?
The InChIKey is OJPSICGHRWHTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O5/c14-9-6(16)3-7(17-12(9)22-13(18)19)5-1-2-8-11(10(5)15)21-4-20-8/h1-3H,4H2,(H2,16,17)(H,18,19).
What are the key properties of [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate?
[4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate has a molecular weight of 326.67 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-chloro-6-(4-fluoro-1,3-benzodioxol-5-yl)-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 67417652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).