1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone

C17H12BrN3O — CID 57425783

IUPAC1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone
SMILESO=C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C17H12BrN3O/c18-15-7-1-6-14(21-15)17(22)16(12-4-2-8-19-10-12)13-5-3-9-20-11-13/h1-11,16H
InChIKeyFMDXCTMWUVIHCL-UHFFFAOYSA-N
MW354.21 g/mol
LogP3.65
Rot. Bonds4

About 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone

1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone (PubChem CID 57425783) has the molecular formula C17H12BrN3O and a molecular weight of 354.21 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone
PubChem CID57425783
Molecular FormulaC17H12BrN3O
Molecular Weight354.21 g/mol
Exact Mass353.02
IUPAC Name1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone
SMILESO=C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1
InChIInChI=1S/C17H12BrN3O/c18-15-7-1-6-14(21-15)17(22)16(12-4-2-8-19-10-12)13-5-3-9-20-11-13/h1-11,16H
InChIKeyFMDXCTMWUVIHCL-UHFFFAOYSA-N
XLogP3.65
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,7-Naphthyridin-3-yl)ethanone
CID 155795
3-Bromo-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 10872144
(E)-1-(3-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 13606099
3-(Pyridine-2-carbonyl)pyridine
CID 318610
2-Pyridinyl(4-pyridinyl)methanone
CID 849554
1-(2-([1,1'-Biphenyl]-4-yl)-2-oxoethyl)-3-bromopyridin-1-ium bromide
CID 24747599
(R)-7-((4-o-tolylpiperidin-1-yl)methyl)-5,6,7,8-tetrahydrocyclohepta[b]pyridin-9-one
CID 24894652
2-(Pyridin-2-yl)-1-(pyridin-4-yl)ethanone
CID 238099
1-(4-Bromophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 22719885
1-Phenyl-4-(pyridin-2-yl)-2-[2-(pyridin-2-yl)ethyl]butan-1-one
CID 238483
1,2-Bis(5-methyl-2-pyridinyl)ethane-1,2-dione
CID 44579452
(E)-5-phenyl-1-pyridin-2-ylpent-2-en-1-one
CID 162649157

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone (CID 57425783) is 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone is O=C(c1cccc(Br)n1)C(c1cccnc1)c1cccnc1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone?
The InChIKey is FMDXCTMWUVIHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O/c18-15-7-1-6-14(21-15)17(22)16(12-4-2-8-19-10-12)13-5-3-9-20-11-13/h1-11,16H.
What are the key properties of 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone?
1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone has a molecular weight of 354.21 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-2,2-dipyridin-3-ylethanone is sourced from PubChem (CID 57425783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).