1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide

C8H9Br2NO — CID 44818466

IUPAC1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
SMILESBr.O=C(CBr)Cc1cccnc1
InChIInChI=1S/C8H8BrNO.BrH/c9-5-8(11)4-7-2-1-3-10-6-7;/h1-3,6H,4-5H2;1H
InChIKeyNZYVVWFZHQREOQ-UHFFFAOYSA-N
MW294.97 g/mol
LogP2.17
Rot. Bonds3

About 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide

1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide (PubChem CID 44818466) has the molecular formula C8H9Br2NO and a molecular weight of 294.97 g/mol. Its IUPAC name is 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide.

Molecular Properties

Compound Name1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
PubChem CID44818466
Molecular FormulaC8H9Br2NO
Molecular Weight294.97 g/mol
Exact Mass292.91
IUPAC Name1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide
SMILESBr.O=C(CBr)Cc1cccnc1
InChIInChI=1S/C8H8BrNO.BrH/c9-5-8(11)4-7-2-1-3-10-6-7;/h1-3,6H,4-5H2;1H
InChIKeyNZYVVWFZHQREOQ-UHFFFAOYSA-N
XLogP2.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.97
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 66868100
CID 66868100
2-pyridin-3-ylacetyl chloride
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1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
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lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
1-(4-tert-butylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62621034
5-methyl-1-pyridin-3-ylhex-5-en-2-one
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1-(3,4-dichlorophenyl)-3-pyridin-3-ylpropan-2-one
CID 55096177
1-(4-bromothiophen-2-yl)-3-pyridin-3-ylpropan-2-one
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1-propan-2-ylsulfanyl-3-pyridin-3-ylpropan-2-one
CID 104735960

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide?
The IUPAC name of 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide (CID 44818466) is 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide.
What is the SMILES notation for 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide?
The canonical SMILES for 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide is Br.O=C(CBr)Cc1cccnc1.
What is the InChIKey of 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide?
The InChIKey is NZYVVWFZHQREOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO.BrH/c9-5-8(11)4-7-2-1-3-10-6-7;/h1-3,6H,4-5H2;1H.
What are the key properties of 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide?
1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide has a molecular weight of 294.97 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-pyridin-3-ylpropan-2-one;hydrobromide is sourced from PubChem (CID 44818466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).