(E)-3-(6-bromo-2-pyridinyl)prop-2-enal

C8H6BrNO — CID 58201316

IUPAC(E)-3-(6-bromo-2-pyridinyl)prop-2-enal
SMILESO=C/C=C/c1cccc(Br)n1
InChIInChI=1S/C8H6BrNO/c9-8-5-1-3-7(10-8)4-2-6-11/h1-6H/b4-2+
InChIKeySOZQHVLJXXFKTK-DUXPYHPUSA-N
MW212.05 g/mol
LogP2.06
Rot. Bonds2

About (E)-3-(6-bromo-2-pyridinyl)prop-2-enal

(E)-3-(6-bromo-2-pyridinyl)prop-2-enal (PubChem CID 58201316) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)prop-2-enal
PubChem CID58201316
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)prop-2-enal
SMILESO=C/C=C/c1cccc(Br)n1
InChIInChI=1S/C8H6BrNO/c9-8-5-1-3-7(10-8)4-2-6-11/h1-6H/b4-2+
InChIKeySOZQHVLJXXFKTK-DUXPYHPUSA-N
XLogP2.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)prop-2-enal?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)prop-2-enal (CID 58201316) is (E)-3-(6-bromo-2-pyridinyl)prop-2-enal.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)prop-2-enal?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)prop-2-enal is O=C/C=C/c1cccc(Br)n1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)prop-2-enal?
The InChIKey is SOZQHVLJXXFKTK-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H6BrNO/c9-8-5-1-3-7(10-8)4-2-6-11/h1-6H/b4-2+.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)prop-2-enal?
(E)-3-(6-bromo-2-pyridinyl)prop-2-enal has a molecular weight of 212.05 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)prop-2-enal is sourced from PubChem (CID 58201316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).