(1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione

C17H12Br2N2O2 — CID 156701129

IUPAC(1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1cncc(Br)c1)CC(=O)/C=C/c1cncc(Br)c1
InChIInChI=1S/C17H12Br2N2O2/c18-14-5-12(8-20-10-14)1-3-16(22)7-17(23)4-2-13-6-15(19)11-21-9-13/h1-6,8-11H,7H2/b3-1+,4-2+
InChIKeyWRPWRMGXLCAYOU-ZPUQHVIOSA-N
MW436.10 g/mol
LogP4.26
Rot. Bonds6

About (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione (PubChem CID 156701129) has the molecular formula C17H12Br2N2O2 and a molecular weight of 436.10 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione
PubChem CID156701129
Molecular FormulaC17H12Br2N2O2
Molecular Weight436.10 g/mol
Exact Mass433.93
IUPAC Name(1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1cncc(Br)c1)CC(=O)/C=C/c1cncc(Br)c1
InChIInChI=1S/C17H12Br2N2O2/c18-14-5-12(8-20-10-14)1-3-16(22)7-17(23)4-2-13-6-15(19)11-21-9-13/h1-6,8-11H,7H2/b3-1+,4-2+
InChIKeyWRPWRMGXLCAYOU-ZPUQHVIOSA-N
XLogP4.26
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.10
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

Mls000766145
CID 5382674
(2E,5E)-2,5-bis(pyridin-3-ylmethylene)cyclopentanone
CID 5868062
(1E,3E,6E,8E)-1,9-dipyridin-3-ylnona-1,3,6,8-tetraen-5-one
CID 155530786
(1E,4E,6E)-1,7-dipyridin-3-ylhepta-1,4,6-trien-3-one
CID 127038911
(1E,4E)-1,5-bis(3-bromo-2-pyridyl)penta-1,4-dien-3-one
CID 56955718
(1E,4E)-1,5-bis(4-bromo-2-pyridyl)penta-1,4-dien-3-one
CID 56955719
1,5-Dipyridin-3-ylpenta-1,4-dien-3-one
CID 288321
(e)-3-(5-Bromopyridin-3-yl)-1-phenylprop-2-en-1-one
CID 118298870
(E)-1-(5-bromo-3-pyridinyl)-4,4,5,5,5-pentafluoropent-1-en-3-one
CID 118431809
1-(5-Bromo-pyridin-3-yl)-4,4,5,5,5-pentafluoro-pent-1-en-3-one
CID 131735947
1-(5-Bromo-3-pyridinyl)but-3-en-1-one
CID 11481529
Cobalt;bis(3,5-dibromopyridine);bis(3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione)
CID 139064619

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione (CID 156701129) is (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1cncc(Br)c1)CC(=O)/C=C/c1cncc(Br)c1.
What is the InChIKey of (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione?
The InChIKey is WRPWRMGXLCAYOU-ZPUQHVIOSA-N. The full InChI is InChI=1S/C17H12Br2N2O2/c18-14-5-12(8-20-10-14)1-3-16(22)7-17(23)4-2-13-6-15(19)11-21-9-13/h1-6,8-11H,7H2/b3-1+,4-2+.
What are the key properties of (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione has a molecular weight of 436.10 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(5-bromo-3-pyridinyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 156701129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).