(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one

C13H8Br2N2O — CID 11462766

IUPAC(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)n1)c1cccc(Br)n1
InChIInChI=1S/C13H8Br2N2O/c14-12-5-1-3-9(16-12)7-8-11(18)10-4-2-6-13(15)17-10/h1-8H/b8-7+
InChIKeyKKLRQVCSGHYSTP-BQYQJAHWSA-N
MW368.03 g/mol
LogP3.90
Rot. Bonds3

About (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one

(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one (PubChem CID 11462766) has the molecular formula C13H8Br2N2O and a molecular weight of 368.03 g/mol. Its IUPAC name is (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one
PubChem CID11462766
Molecular FormulaC13H8Br2N2O
Molecular Weight368.03 g/mol
Exact Mass365.90
IUPAC Name(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Br)n1)c1cccc(Br)n1
InChIInChI=1S/C13H8Br2N2O/c14-12-5-1-3-9(16-12)7-8-11(18)10-4-2-6-13(15)17-10/h1-8H/b8-7+
InChIKeyKKLRQVCSGHYSTP-BQYQJAHWSA-N
XLogP3.90
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.03
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(6-bromo-2-pyridinyl)but-3-en-2-one
CID 95564177
methyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate
CID 66524534
(E)-1-(6-bromo-2-pyridinyl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 156554922
(E)-3-pyridin-2-yl-1-[6-[(E)-3-pyridin-2-ylprop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 6008977
(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
2-bromo-6-[(Z)-but-2-en-2-yl]pyridine
CID 59525967
6-(2-carboxyethenyl)pyridine-2-carboxylic acid
CID 169460531
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
(6-bromo-2-pyridinyl)methylideneazanide;methanol;tungsten
CID 157026840
6-(3-amino-3-oxoprop-1-enyl)pyridine-2-carboxylic acid
CID 169481846

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one (CID 11462766) is (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Br)n1)c1cccc(Br)n1.
What is the InChIKey of (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one?
The InChIKey is KKLRQVCSGHYSTP-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H8Br2N2O/c14-12-5-1-3-9(16-12)7-8-11(18)10-4-2-6-13(15)17-10/h1-8H/b8-7+.
What are the key properties of (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one?
(E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one has a molecular weight of 368.03 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(6-bromo-2-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 11462766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).