(S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol

C13H11NO3 — CID 52904817

IUPAC(S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol
SMILESO[C@@H](c1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H11NO3/c15-13(9-3-5-14-6-4-9)10-1-2-11-12(7-10)17-8-16-11/h1-7,13,15H,8H2/t13-/m0/s1
InChIKeyPYFNADCBJRDJHQ-ZDUSSCGKSA-N
MW229.23 g/mol
LogP1.89
Rot. Bonds2

About (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol

(S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol (PubChem CID 52904817) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol.

Molecular Properties

Compound Name(S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol
PubChem CID52904817
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name(S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol
SMILESO[C@@H](c1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H11NO3/c15-13(9-3-5-14-6-4-9)10-1-2-11-12(7-10)17-8-16-11/h1-7,13,15H,8H2/t13-/m0/s1
InChIKeyPYFNADCBJRDJHQ-ZDUSSCGKSA-N
XLogP1.89
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol?
The IUPAC name of (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol (CID 52904817) is (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol.
What is the SMILES notation for (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol?
The canonical SMILES for (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol is O[C@@H](c1ccncc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol?
The InChIKey is PYFNADCBJRDJHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H11NO3/c15-13(9-3-5-14-6-4-9)10-1-2-11-12(7-10)17-8-16-11/h1-7,13,15H,8H2/t13-/m0/s1.
What are the key properties of (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol?
(S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol has a molecular weight of 229.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1,3-benzodioxol-5-yl(pyridin-4-yl)methanol is sourced from PubChem (CID 52904817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).