1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol

C15H16Br2N2O2 — CID 159772163

IUPAC1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol
SMILESCC(=O)c1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1
InChIInChI=1S/C8H10BrNO.C7H6BrNO/c1-8(2,11)6-3-7(9)5-10-4-6;1-5(10)6-2-7(8)4-9-3-6/h3-5,11H,1-2H3;2-4H,1H3
InChIKeyNGGGTZYTANNUFD-UHFFFAOYSA-N
MW416.11 g/mol
LogP4.12
Rot. Bonds2

About 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol

1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol (PubChem CID 159772163) has the molecular formula C15H16Br2N2O2 and a molecular weight of 416.11 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol
PubChem CID159772163
Molecular FormulaC15H16Br2N2O2
Molecular Weight416.11 g/mol
Exact Mass413.96
IUPAC Name1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol
SMILESCC(=O)c1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1
InChIInChI=1S/C8H10BrNO.C7H6BrNO/c1-8(2,11)6-3-7(9)5-10-4-6;1-5(10)6-2-7(8)4-9-3-6/h3-5,11H,1-2H3;2-4H,1H3
InChIKeyNGGGTZYTANNUFD-UHFFFAOYSA-N
XLogP4.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromonicotinic acid
CID 88707
5-Bromo-2-fluoropyridine-3-carboxylic acid
CID 24721371
5,6-Dibromopyridine-3-carboxylic acid
CID 901418
2,5-Dibromopyridine-3-carboxylic acid
CID 4738389
5-Bromo-4-methylnicotinic acid
CID 7060675
5-Bromo-6-fluoropyridine-3-carboxylic acid
CID 45158843
6-Bromo-5-methylpyridine-3-carboxylic acid
CID 54127574
6-Bromo-4-methyl-3-pyridinecarboxylic acid
CID 72212158
5-Bromo-6-iodo-3-pyridinecarboxylic acid
CID 53485483
Dimagnesium;2-(5-bromo-3-pyridinyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;3,5-dibromopyridine;5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde;1,1,1,3,3,3-hexafluoropropan-2-one;propane;dichloride
CID 157305196
5-Bromo-2-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 158340292
1-(5-Bromopyridin-3-yl)ethanone;2-(5-bromopyridin-3-yl)-1,1,1-trifluoropropan-2-ol
CID 158396497

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol?
The IUPAC name of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol (CID 159772163) is 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol is CC(=O)c1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol?
The InChIKey is NGGGTZYTANNUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO.C7H6BrNO/c1-8(2,11)6-3-7(9)5-10-4-6;1-5(10)6-2-7(8)4-9-3-6/h3-5,11H,1-2H3;2-4H,1H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol?
1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol has a molecular weight of 416.11 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol is sourced from PubChem (CID 159772163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).