2-(1,3-benzodioxol-5-yl)-4-methylpyridine

C13H11NO2 — CID 175812188

IUPAC2-(1,3-benzodioxol-5-yl)-4-methylpyridine
SMILESCc1ccnc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H11NO2/c1-9-4-5-14-11(6-9)10-2-3-12-13(7-10)16-8-15-12/h2-7H,8H2,1H3
InChIKeyJSXWQHAYZGNIJZ-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.79
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-4-methylpyridine

2-(1,3-benzodioxol-5-yl)-4-methylpyridine (PubChem CID 175812188) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-methylpyridine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-methylpyridine
PubChem CID175812188
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-methylpyridine
SMILESCc1ccnc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H11NO2/c1-9-4-5-14-11(6-9)10-2-3-12-13(7-10)16-8-15-12/h2-7H,8H2,1H3
InChIKeyJSXWQHAYZGNIJZ-UHFFFAOYSA-N
XLogP2.79
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methylpyridine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-methylpyridine (CID 175812188) is 2-(1,3-benzodioxol-5-yl)-4-methylpyridine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-methylpyridine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-methylpyridine is Cc1ccnc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-methylpyridine?
The InChIKey is JSXWQHAYZGNIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-9-4-5-14-11(6-9)10-2-3-12-13(7-10)16-8-15-12/h2-7H,8H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-methylpyridine?
2-(1,3-benzodioxol-5-yl)-4-methylpyridine has a molecular weight of 213.24 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-methylpyridine is sourced from PubChem (CID 175812188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).