3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one

C19H15BrN2O3 — CID 11847770

IUPAC3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc4c(c3)OCO4)nc2)c(=O)c1Br
InChIInChI=1S/C19H15BrN2O3/c1-10-17(19(23)18(20)11(2)22-10)13-3-5-14(21-8-13)12-4-6-15-16(7-12)25-9-24-15/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyKARYMVSYJXFUNC-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.21
Rot. Bonds2

About 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one

3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 11847770) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
PubChem CID11847770
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc4c(c3)OCO4)nc2)c(=O)c1Br
InChIInChI=1S/C19H15BrN2O3/c1-10-17(19(23)18(20)11(2)22-10)13-3-5-14(21-8-13)12-4-6-15-16(7-12)25-9-24-15/h3-8H,9H2,1-2H3,(H,22,23)
InChIKeyKARYMVSYJXFUNC-UHFFFAOYSA-N
XLogP4.21
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one (CID 11847770) is 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(-c3ccc4c(c3)OCO4)nc2)c(=O)c1Br.
What is the InChIKey of 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is KARYMVSYJXFUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-10-17(19(23)18(20)11(2)22-10)13-3-5-14(21-8-13)12-4-6-15-16(7-12)25-9-24-15/h3-8H,9H2,1-2H3,(H,22,23).
What are the key properties of 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 399.24 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 11847770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).