(1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one

C15H10Br2N2O — CID 56955719

IUPAC(1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1cc(Br)ccn1)/C=C/c1cc(Br)ccn1
InChIInChI=1S/C15H10Br2N2O/c16-11-5-7-18-13(9-11)1-3-15(20)4-2-14-10-12(17)6-8-19-14/h1-10H/b3-1+,4-2+
InChIKeyXYLDZSXKUNMEAA-ZPUQHVIOSA-N
MW394.07 g/mol
LogP4.30
Rot. Bonds4

About (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one (PubChem CID 56955719) has the molecular formula C15H10Br2N2O and a molecular weight of 394.07 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one
PubChem CID56955719
Molecular FormulaC15H10Br2N2O
Molecular Weight394.07 g/mol
Exact Mass391.92
IUPAC Name(1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1cc(Br)ccn1)/C=C/c1cc(Br)ccn1
InChIInChI=1S/C15H10Br2N2O/c16-11-5-7-18-13(9-11)1-3-15(20)4-2-14-10-12(17)6-8-19-14/h1-10H/b3-1+,4-2+
InChIKeyXYLDZSXKUNMEAA-ZPUQHVIOSA-N
XLogP4.30
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.07
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(2-pyridyl)-4(1H)-pyridone
CID 619353
Uhlmt-72
CID 6518906
(1E,4E)-1,5-Di-2-pyridinyl-1,4-pentadien-3-one
CID 68191671
5-Bromo-2,2'-bipyridine
CID 10889870
5,5'-Dibromo-2,2'-bipyridine
CID 10903103
4-Bromo-2,2'-bipyridyl
CID 12087122
(1E,4E)-1-(4-bromo-1-methylpyrazol-3-yl)-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 145966158
(1E,4E)-1-(6-methyl-2-pyridinyl)-5-pyridin-2-ylpenta-1,4-dien-3-one
CID 145977584
(1E,4E)-1,5-di(pyridin-4-yl)penta-1,4-dien-3-one
CID 15941757
(3E)-4-(pyridin-2-yl)but-3-en-2-one
CID 11159386
4,4'-Dibromo-2,2'-bipyridine
CID 15569987
2,5-Bis(2-pyridylmethylene)cyclopentan-1-one
CID 5910735

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one (CID 56955719) is (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one is O=C(/C=C/c1cc(Br)ccn1)/C=C/c1cc(Br)ccn1.
What is the InChIKey of (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one?
The InChIKey is XYLDZSXKUNMEAA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C15H10Br2N2O/c16-11-5-7-18-13(9-11)1-3-15(20)4-2-14-10-12(17)6-8-19-14/h1-10H/b3-1+,4-2+.
What are the key properties of (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one has a molecular weight of 394.07 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(4-bromo-2-pyridinyl)penta-1,4-dien-3-one is sourced from PubChem (CID 56955719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).