2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole

C14H13BrN2 — CID 141404518

IUPAC2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole
SMILESBrCc1cccc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C14H13BrN2/c15-8-13-6-3-7-14(16-13)17-9-11-4-1-2-5-12(11)10-17/h1-7H,8-10H2
InChIKeyNQDAJXFEXTVEIN-UHFFFAOYSA-N
MW289.18 g/mol
LogP3.50
Rot. Bonds2

About 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole

2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole (PubChem CID 141404518) has the molecular formula C14H13BrN2 and a molecular weight of 289.18 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole
PubChem CID141404518
Molecular FormulaC14H13BrN2
Molecular Weight289.18 g/mol
Exact Mass288.03
IUPAC Name2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole
SMILESBrCc1cccc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C14H13BrN2/c15-8-13-6-3-7-14(16-13)17-9-11-4-1-2-5-12(11)10-17/h1-7H,8-10H2
InChIKeyNQDAJXFEXTVEIN-UHFFFAOYSA-N
XLogP3.50
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole (CID 141404518) is 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole is BrCc1cccc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole?
The InChIKey is NQDAJXFEXTVEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2/c15-8-13-6-3-7-14(16-13)17-9-11-4-1-2-5-12(11)10-17/h1-7H,8-10H2.
What are the key properties of 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole?
2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole has a molecular weight of 289.18 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-2-pyridinyl]-1,3-dihydroisoindole is sourced from PubChem (CID 141404518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).