3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine

C15H14BrNO — CID 104809756

IUPAC3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine
SMILESBrc1cncc(COC/C=C/c2ccccc2)c1
InChIInChI=1S/C15H14BrNO/c16-15-9-14(10-17-11-15)12-18-8-4-7-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2/b7-4+
InChIKeyBALUONIDQBFYHJ-QPJJXVBHSA-N
MW304.19 g/mol
LogP4.07
Rot. Bonds5

About 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine

3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine (PubChem CID 104809756) has the molecular formula C15H14BrNO and a molecular weight of 304.19 g/mol. Its IUPAC name is 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine
PubChem CID104809756
Molecular FormulaC15H14BrNO
Molecular Weight304.19 g/mol
Exact Mass303.03
IUPAC Name3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine
SMILESBrc1cncc(COC/C=C/c2ccccc2)c1
InChIInChI=1S/C15H14BrNO/c16-15-9-14(10-17-11-15)12-18-8-4-7-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2/b7-4+
InChIKeyBALUONIDQBFYHJ-QPJJXVBHSA-N
XLogP4.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
1-iodo-4-(3-phenylprop-2-enoxymethyl)benzene
CID 77070500
1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene
CID 10919097
1,2,3-trimethoxy-5-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 175119653
1-fluoro-4-[(E)-3-phenylmethoxyprop-1-enyl]benzene
CID 11579619
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799
3-bromo-5-(2,2-difluoroethoxymethyl)pyridine
CID 104809944
3-bromo-5-[(3-methoxyphenyl)methoxymethyl]pyridine
CID 113455706
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
3-bromo-5-[[2-(chloromethyl)phenoxy]methyl]pyridine
CID 104798982
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
3-bromo-5-(butoxymethyl)pyridine
CID 104809821

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine?
The IUPAC name of 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine (CID 104809756) is 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine.
What is the SMILES notation for 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine?
The canonical SMILES for 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine is Brc1cncc(COC/C=C/c2ccccc2)c1.
What is the InChIKey of 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine?
The InChIKey is BALUONIDQBFYHJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H14BrNO/c16-15-9-14(10-17-11-15)12-18-8-4-7-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2/b7-4+.
What are the key properties of 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine?
3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine has a molecular weight of 304.19 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine is sourced from PubChem (CID 104809756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).