(E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one

C9H8BrNO — CID 95564177

IUPAC(E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(Br)n1
InChIInChI=1S/C9H8BrNO/c1-7(12)5-6-8-3-2-4-9(10)11-8/h2-6H,1H3/b6-5+
InChIKeyURGNJDUISJHVHM-AATRIKPKSA-N
MW226.07 g/mol
LogP2.45
Rot. Bonds2

About (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one

(E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one (PubChem CID 95564177) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one
PubChem CID95564177
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name(E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(Br)n1
InChIInChI=1S/C9H8BrNO/c1-7(12)5-6-8-3-2-4-9(10)11-8/h2-6H,1H3/b6-5+
InChIKeyURGNJDUISJHVHM-AATRIKPKSA-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
CID 66524534
(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one
CID 11462766
(E)-3-(6-bromo-2-pyridinyl)-N-methoxy-N-methylprop-2-enamide
CID 118432044
(E)-3-(6-bromo-2-pyridinyl)prop-2-enal
CID 58201316
(6-bromo-2-pyridinyl)methylideneazanide;methanol;tungsten
CID 157026840
5-(6-bromo-2-pyridinyl)penta-2,4-dienal
CID 54391429
6-bromopyridin-2-amine;methyl (E)-3-(6-amino-2-pyridinyl)prop-2-enoate;methyl prop-2-enoate
CID 158853353
2-bromo-6-[(Z)-but-2-en-2-yl]pyridine
CID 59525967
methyl (E)-3-(6-methoxy-2-pyridinyl)prop-2-enoate
CID 68843294
(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one
CID 147171845
3-(6-bromo-2-pyridinyl)-N-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide
CID 123948353
methyl 3-(6-acetyl-2-pyridinyl)prop-2-enoate
CID 169479066

Frequently Asked Questions

What is the IUPAC name of (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one?
The IUPAC name of (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one (CID 95564177) is (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one is CC(=O)/C=C/c1cccc(Br)n1.
What is the InChIKey of (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one?
The InChIKey is URGNJDUISJHVHM-AATRIKPKSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-7(12)5-6-8-3-2-4-9(10)11-8/h2-6H,1H3/b6-5+.
What are the key properties of (E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one?
(E)-4-(6-bromo-2-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-(6-bromo-2-pyridinyl)but-3-en-2-one is sourced from PubChem (CID 95564177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).