4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine

C10H12BrNO — CID 23149476

IUPAC4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine
SMILESCOCC/C=C/c1cc(Br)ccn1
InChIInChI=1S/C10H12BrNO/c1-13-7-3-2-4-10-8-9(11)5-6-12-10/h2,4-6,8H,3,7H2,1H3/b4-2+
InChIKeyHRNTVJHEBALNFY-DUXPYHPUSA-N
MW242.12 g/mol
LogP2.89
Rot. Bonds4

About 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine

4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine (PubChem CID 23149476) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine.

Molecular Properties

Compound Name4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine
PubChem CID23149476
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine
SMILESCOCC/C=C/c1cc(Br)ccn1
InChIInChI=1S/C10H12BrNO/c1-13-7-3-2-4-10-8-9(11)5-6-12-10/h2,4-6,8H,3,7H2,1H3/b4-2+
InChIKeyHRNTVJHEBALNFY-DUXPYHPUSA-N
XLogP2.89
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine?
The IUPAC name of 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine (CID 23149476) is 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine.
What is the SMILES notation for 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine?
The canonical SMILES for 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine is COCC/C=C/c1cc(Br)ccn1.
What is the InChIKey of 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine?
The InChIKey is HRNTVJHEBALNFY-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-13-7-3-2-4-10-8-9(11)5-6-12-10/h2,4-6,8H,3,7H2,1H3/b4-2+.
What are the key properties of 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine?
4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine has a molecular weight of 242.12 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-4-methoxybut-1-enyl]pyridine is sourced from PubChem (CID 23149476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).