2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine

C16H16BrNO — CID 66455523

IUPAC2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine
SMILESCc1ccc(CC(Br)c2ccc3c(c2)COC3)nc1
InChIInChI=1S/C16H16BrNO/c1-11-2-5-15(18-8-11)7-16(17)12-3-4-13-9-19-10-14(13)6-12/h2-6,8,16H,7,9-10H2,1H3
InChIKeyWAYSRCDDFGFIFM-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.10
Rot. Bonds3

About 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine

2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine (PubChem CID 66455523) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine
PubChem CID66455523
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine
SMILESCc1ccc(CC(Br)c2ccc3c(c2)COC3)nc1
InChIInChI=1S/C16H16BrNO/c1-11-2-5-15(18-8-11)7-16(17)12-3-4-13-9-19-10-14(13)6-12/h2-6,8,16H,7,9-10H2,1H3
InChIKeyWAYSRCDDFGFIFM-UHFFFAOYSA-N
XLogP4.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.10
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-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine?
The IUPAC name of 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine (CID 66455523) is 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine.
What is the SMILES notation for 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine?
The canonical SMILES for 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine is Cc1ccc(CC(Br)c2ccc3c(c2)COC3)nc1.
What is the InChIKey of 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine?
The InChIKey is WAYSRCDDFGFIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-11-2-5-15(18-8-11)7-16(17)12-3-4-13-9-19-10-14(13)6-12/h2-6,8,16H,7,9-10H2,1H3.
What are the key properties of 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine?
2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine has a molecular weight of 318.21 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(1,3-dihydro-2-benzofuran-5-yl)ethyl]-5-methylpyridine is sourced from PubChem (CID 66455523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).