7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one

C15H11BrN2O3 — CID 42598209

IUPAC7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one
SMILESO=C1c2cc3c(cc2CN1c1ccc(Br)cn1)OCCO3
InChIInChI=1S/C15H11BrN2O3/c16-10-1-2-14(17-7-10)18-8-9-5-12-13(21-4-3-20-12)6-11(9)15(18)19/h1-2,5-7H,3-4,8H2
InChIKeyFNUMLYDJGSJAIP-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.78
Rot. Bonds1

About 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one

7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one (PubChem CID 42598209) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one.

Molecular Properties

Compound Name7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one
PubChem CID42598209
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC Name7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one
SMILESO=C1c2cc3c(cc2CN1c1ccc(Br)cn1)OCCO3
InChIInChI=1S/C15H11BrN2O3/c16-10-1-2-14(17-7-10)18-8-9-5-12-13(21-4-3-20-12)6-11(9)15(18)19/h1-2,5-7H,3-4,8H2
InChIKeyFNUMLYDJGSJAIP-UHFFFAOYSA-N
XLogP2.78
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one?
The IUPAC name of 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one (CID 42598209) is 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one.
What is the SMILES notation for 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one?
The canonical SMILES for 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one is O=C1c2cc3c(cc2CN1c1ccc(Br)cn1)OCCO3.
What is the InChIKey of 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one?
The InChIKey is FNUMLYDJGSJAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-10-1-2-14(17-7-10)18-8-9-5-12-13(21-4-3-20-12)6-11(9)15(18)19/h1-2,5-7H,3-4,8H2.
What are the key properties of 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one?
7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one has a molecular weight of 347.17 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one is sourced from PubChem (CID 42598209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).