2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine

C16H16BrN — CID 66453780

IUPAC2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine
SMILESCC(c1ccccn1)C(Br)C1Cc2ccccc21
InChIInChI=1S/C16H16BrN/c1-11(15-8-4-5-9-18-15)16(17)14-10-12-6-2-3-7-13(12)14/h2-9,11,14,16H,10H2,1H3
InChIKeyIXRXDLIEVIVSTH-UHFFFAOYSA-N
MW302.22 g/mol
LogP4.29
Rot. Bonds3

About 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine

2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine (PubChem CID 66453780) has the molecular formula C16H16BrN and a molecular weight of 302.22 g/mol. Its IUPAC name is 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine.

Molecular Properties

Compound Name2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine
PubChem CID66453780
Molecular FormulaC16H16BrN
Molecular Weight302.22 g/mol
Exact Mass301.05
IUPAC Name2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine
SMILESCC(c1ccccn1)C(Br)C1Cc2ccccc21
InChIInChI=1S/C16H16BrN/c1-11(15-8-4-5-9-18-15)16(17)14-10-12-6-2-3-7-13(12)14/h2-9,11,14,16H,10H2,1H3
InChIKeyIXRXDLIEVIVSTH-UHFFFAOYSA-N
XLogP4.29
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-bromo-1-(oxan-3-yl)propan-2-yl]pyridine
CID 66455508
2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
2-(1-bromo-2-pyridin-2-ylpropyl)thiane 1,1-dioxide
CID 104522968
(3R)-3-pyridin-2-ylbutan-2-amine
CID 140704268
2-(3-bromo-4-ethylhexan-2-yl)pyridine
CID 66453992
2-[1-bromo-1-(furan-2-yl)propan-2-yl]pyridine
CID 66452265
2-[1-bromo-1-(2,6-difluorophenyl)propan-2-yl]pyridine
CID 66455083
1-cyclopentyl-2-pyridin-2-ylpropan-1-amine
CID 66448564
2-[1-bromo-1-(2-chlorophenyl)propan-2-yl]pyridine
CID 66453993
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-methylprop-2-en-1-ol
CID 115817464
2-[bromo(pyridin-2-yl)methyl]pyridine;dihydrobromide
CID 126689202
2-[1-bromo-1-(5-ethylfuran-2-yl)propan-2-yl]pyridine
CID 79084316

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine?
The IUPAC name of 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine (CID 66453780) is 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine.
What is the SMILES notation for 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine?
The canonical SMILES for 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine is CC(c1ccccn1)C(Br)C1Cc2ccccc21.
What is the InChIKey of 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine?
The InChIKey is IXRXDLIEVIVSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN/c1-11(15-8-4-5-9-18-15)16(17)14-10-12-6-2-3-7-13(12)14/h2-9,11,14,16H,10H2,1H3.
What are the key properties of 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine?
2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine has a molecular weight of 302.22 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-bromopropan-2-yl]pyridine is sourced from PubChem (CID 66453780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).