6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine

C16H16BrN — CID 135143831

IUPAC6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine
SMILESC=C/C=C\C(=C(C=C)C=C)c1nc(Br)ccc1C
InChIInChI=1S/C16H16BrN/c1-5-8-9-14(13(6-2)7-3)16-12(4)10-11-15(17)18-16/h5-11H,1-3H2,4H3/b9-8-
InChIKeyPYPIUWZTZRROHE-HJWRWDBZSA-N
MW302.22 g/mol
LogP5.02
Rot. Bonds5

About 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine

6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine (PubChem CID 135143831) has the molecular formula C16H16BrN and a molecular weight of 302.22 g/mol. Its IUPAC name is 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine.

Molecular Properties

Compound Name6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine
PubChem CID135143831
Molecular FormulaC16H16BrN
Molecular Weight302.22 g/mol
Exact Mass301.05
IUPAC Name6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine
SMILESC=C/C=C\C(=C(C=C)C=C)c1nc(Br)ccc1C
InChIInChI=1S/C16H16BrN/c1-5-8-9-14(13(6-2)7-3)16-12(4)10-11-15(17)18-16/h5-11H,1-3H2,4H3/b9-8-
InChIKeyPYPIUWZTZRROHE-HJWRWDBZSA-N
XLogP5.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.22
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine?
The IUPAC name of 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine (CID 135143831) is 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine.
What is the SMILES notation for 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine?
The canonical SMILES for 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine is C=C/C=C\C(=C(C=C)C=C)c1nc(Br)ccc1C.
What is the InChIKey of 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine?
The InChIKey is PYPIUWZTZRROHE-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H16BrN/c1-5-8-9-14(13(6-2)7-3)16-12(4)10-11-15(17)18-16/h5-11H,1-3H2,4H3/b9-8-.
What are the key properties of 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine?
6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine has a molecular weight of 302.22 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(5Z)-3-ethenylocta-1,3,5,7-tetraen-4-yl]-3-methylpyridine is sourced from PubChem (CID 135143831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).