3-bromo-5-prop-1-en-2-ylpyridine

C16H16Br2N2 — CID 86707020

IUPAC3-bromo-5-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cncc(Br)c1.C=C(C)c1cncc(Br)c1
InChIInChI=1S/2C8H8BrN/c2*1-6(2)7-3-8(9)5-10-4-7/h2*3-5H,1H2,2H3
InChIKeyXRCXAOHMPYKGRK-UHFFFAOYSA-N
MW396.13 g/mol
LogP5.75
Rot. Bonds2

About 3-bromo-5-prop-1-en-2-ylpyridine

3-bromo-5-prop-1-en-2-ylpyridine (PubChem CID 86707020) has the molecular formula C16H16Br2N2 and a molecular weight of 396.13 g/mol. Its IUPAC name is 3-bromo-5-prop-1-en-2-ylpyridine.

Molecular Properties

Compound Name3-bromo-5-prop-1-en-2-ylpyridine
PubChem CID86707020
Molecular FormulaC16H16Br2N2
Molecular Weight396.13 g/mol
Exact Mass393.97
IUPAC Name3-bromo-5-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cncc(Br)c1.C=C(C)c1cncc(Br)c1
InChIInChI=1S/2C8H8BrN/c2*1-6(2)7-3-8(9)5-10-4-7/h2*3-5H,1H2,2H3
InChIKeyXRCXAOHMPYKGRK-UHFFFAOYSA-N
XLogP5.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.13
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-3-pyridinyl)ethanone
CID 820423
2-(5-bromo-3-pyridinyl)prop-2-en-1-ol
CID 67055974
1-(5-bromo-3-pyridinyl)-2-methylpropan-1-one
CID 20782622
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
5-bromo-N-(2-methylprop-2-enyl)pyridine-3-carboxamide
CID 114617380
ethyl 3-(5-bromo-3-pyridinyl)-3-oxopropanoate
CID 2763056
(3,5-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 18075287
methyl 5-bromopyridine-3-carboximidate
CID 15211508
5-bromo-N-methoxypyridine-3-carboxamide
CID 51279281
3-bromo-5-(2-methyloxiran-2-yl)pyridine
CID 102567804
3-bromo-5-[(2R)-2-methyloxiran-2-yl]pyridine
CID 99981022
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-prop-1-en-2-ylpyridine?
The IUPAC name of 3-bromo-5-prop-1-en-2-ylpyridine (CID 86707020) is 3-bromo-5-prop-1-en-2-ylpyridine.
What is the SMILES notation for 3-bromo-5-prop-1-en-2-ylpyridine?
The canonical SMILES for 3-bromo-5-prop-1-en-2-ylpyridine is C=C(C)c1cncc(Br)c1.C=C(C)c1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-prop-1-en-2-ylpyridine?
The InChIKey is XRCXAOHMPYKGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8BrN/c2*1-6(2)7-3-8(9)5-10-4-7/h2*3-5H,1H2,2H3.
What are the key properties of 3-bromo-5-prop-1-en-2-ylpyridine?
3-bromo-5-prop-1-en-2-ylpyridine has a molecular weight of 396.13 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-prop-1-en-2-ylpyridine is sourced from PubChem (CID 86707020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).