(E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one

C9H8BrNO — CID 131496753

IUPAC(E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccncc1Br
InChIInChI=1S/C9H8BrNO/c1-7(12)2-3-8-4-5-11-6-9(8)10/h2-6H,1H3/b3-2+
InChIKeyVNGAMUPCVPQRIS-NSCUHMNNSA-N
MW226.07 g/mol
LogP2.45
Rot. Bonds2

About (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one

(E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one (PubChem CID 131496753) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one
PubChem CID131496753
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name(E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccncc1Br
InChIInChI=1S/C9H8BrNO/c1-7(12)2-3-8-4-5-11-6-9(8)10/h2-6H,1H3/b3-2+
InChIKeyVNGAMUPCVPQRIS-NSCUHMNNSA-N
XLogP2.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one?
The IUPAC name of (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one (CID 131496753) is (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one is CC(=O)/C=C/c1ccncc1Br.
What is the InChIKey of (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one?
The InChIKey is VNGAMUPCVPQRIS-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-7(12)2-3-8-4-5-11-6-9(8)10/h2-6H,1H3/b3-2+.
What are the key properties of (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one?
(E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one has a molecular weight of 226.07 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-4-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 131496753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).