2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one

C16H19Br3N2O2 — CID 160535879

IUPAC2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one
SMILESBrc1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1.CC(C)=O
InChIInChI=1S/C8H10BrNO.C5H3Br2N.C3H6O/c1-8(2,11)6-3-7(9)5-10-4-6;6-4-1-5(7)3-8-2-4;1-3(2)4/h3-5,11H,1-2H3;1-3H;1-2H3
InChIKeyQWDNJWDHQMTXHX-UHFFFAOYSA-N
MW511.05 g/mol
LogP5.27
Rot. Bonds1

About 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one

2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one (PubChem CID 160535879) has the molecular formula C16H19Br3N2O2 and a molecular weight of 511.05 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one.

Molecular Properties

Compound Name2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one
PubChem CID160535879
Molecular FormulaC16H19Br3N2O2
Molecular Weight511.05 g/mol
Exact Mass507.90
IUPAC Name2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one
SMILESBrc1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1.CC(C)=O
InChIInChI=1S/C8H10BrNO.C5H3Br2N.C3H6O/c1-8(2,11)6-3-7(9)5-10-4-6;6-4-1-5(7)3-8-2-4;1-3(2)4/h3-5,11H,1-2H3;1-3H;1-2H3
InChIKeyQWDNJWDHQMTXHX-UHFFFAOYSA-N
XLogP5.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Bromophenyl)-3-(dimethylamino)-1-(pyridin-3-yl)propan-1-ol
CID 12914022
2-(6-Bromo-3-pyridyl)-2-propanol
CID 22391973
1-(5-Bromopyridin-3-yl)cyclobutan-1-ol
CID 117667452
3-Bromo-5-(1-hydroxyethyl)pyridine
CID 12997435
2-(2-Bromopyridin-3-yl)propan-2-ol
CID 58268542
(S)-1-(5-bromopyridin-3-yl)ethan-1-ol
CID 68671332
2-(5-Bromopyridin-3-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 17758931
2-(5-Bromo-3-pyridyl)propan-2-ol
CID 22391966
2-(5-Bromopyridin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 66685264
2-(6-Bromo-3-pyridinyl)-1-fluoropropan-2-ol
CID 87795313
1-(5-Bromo-3-pyridinyl)-1-(3,4-difluorophenyl)ethanol
CID 89599796
1-(5-Bromo-3-pyridinyl)-1-(3,5-difluorophenyl)ethanol
CID 89600511

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one?
The IUPAC name of 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one (CID 160535879) is 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one.
What is the SMILES notation for 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one?
The canonical SMILES for 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one is Brc1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1.CC(C)=O.
What is the InChIKey of 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one?
The InChIKey is QWDNJWDHQMTXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO.C5H3Br2N.C3H6O/c1-8(2,11)6-3-7(9)5-10-4-6;6-4-1-5(7)3-8-2-4;1-3(2)4/h3-5,11H,1-2H3;1-3H;1-2H3.
What are the key properties of 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one?
2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one has a molecular weight of 511.05 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-pyridinyl)propan-2-ol;3,5-dibromopyridine;propan-2-one is sourced from PubChem (CID 160535879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).