1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one

C14H11BrClNO — CID 174673419

IUPAC1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(Br)ccn1
InChIInChI=1S/C14H11BrClNO/c1-2-14(18)11-4-3-10(16)8-12(11)13-7-9(15)5-6-17-13/h3-8H,2H2,1H3
InChIKeyQCUBYWVHEMEPLW-UHFFFAOYSA-N
MW324.61 g/mol
LogP4.76
Rot. Bonds3

About 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one

1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one (PubChem CID 174673419) has the molecular formula C14H11BrClNO and a molecular weight of 324.61 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one
PubChem CID174673419
Molecular FormulaC14H11BrClNO
Molecular Weight324.61 g/mol
Exact Mass322.97
IUPAC Name1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one
SMILESCCC(=O)c1ccc(Cl)cc1-c1cc(Br)ccn1
InChIInChI=1S/C14H11BrClNO/c1-2-14(18)11-4-3-10(16)8-12(11)13-7-9(15)5-6-17-13/h3-8H,2H2,1H3
InChIKeyQCUBYWVHEMEPLW-UHFFFAOYSA-N
XLogP4.76
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-chloro-4-methylphenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one?
The IUPAC name of 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one (CID 174673419) is 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one.
What is the SMILES notation for 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one?
The canonical SMILES for 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one is CCC(=O)c1ccc(Cl)cc1-c1cc(Br)ccn1.
What is the InChIKey of 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one?
The InChIKey is QCUBYWVHEMEPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO/c1-2-14(18)11-4-3-10(16)8-12(11)13-7-9(15)5-6-17-13/h3-8H,2H2,1H3.
What are the key properties of 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one?
1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one has a molecular weight of 324.61 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-pyridinyl)-4-chlorophenyl]propan-1-one is sourced from PubChem (CID 174673419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).