2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine

C11H12BrN — CID 155274552

IUPAC2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine
SMILESC=C1C=CN=C(/C(Br)=C\C=C/C)C1
InChIInChI=1S/C11H12BrN/c1-3-4-5-10(12)11-8-9(2)6-7-13-11/h3-7H,2,8H2,1H3/b4-3-,10-5+
InChIKeyFAZVNQXYOVLBIK-DXWLQBKVSA-N
MW238.13 g/mol
LogP3.76
Rot. Bonds2

About 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine

2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine (PubChem CID 155274552) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine.

Molecular Properties

Compound Name2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine
PubChem CID155274552
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine
SMILESC=C1C=CN=C(/C(Br)=C\C=C/C)C1
InChIInChI=1S/C11H12BrN/c1-3-4-5-10(12)11-8-9(2)6-7-13-11/h3-7H,2,8H2,1H3/b4-3-,10-5+
InChIKeyFAZVNQXYOVLBIK-DXWLQBKVSA-N
XLogP3.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine?
The IUPAC name of 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine (CID 155274552) is 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine.
What is the SMILES notation for 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine?
The canonical SMILES for 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine is C=C1C=CN=C(/C(Br)=C\C=C/C)C1.
What is the InChIKey of 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine?
The InChIKey is FAZVNQXYOVLBIK-DXWLQBKVSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-4-5-10(12)11-8-9(2)6-7-13-11/h3-7H,2,8H2,1H3/b4-3-,10-5+.
What are the key properties of 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine?
2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine has a molecular weight of 238.13 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z)-1-bromopenta-1,3-dienyl]-4-methylidene-3H-pyridine is sourced from PubChem (CID 155274552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).