1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone

C15H13BrClNO — CID 114329680

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
SMILESCc1cc(C(=O)Cc2ccncc2Cl)cc(C)c1Br
InChIInChI=1S/C15H13BrClNO/c1-9-5-12(6-10(2)15(9)16)14(19)7-11-3-4-18-8-13(11)17/h3-6,8H,7H2,1-2H3
InChIKeyHEBQFBKYNRDQIX-UHFFFAOYSA-N
MW338.63 g/mol
LogP4.54
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone

1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone (PubChem CID 114329680) has the molecular formula C15H13BrClNO and a molecular weight of 338.63 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
PubChem CID114329680
Molecular FormulaC15H13BrClNO
Molecular Weight338.63 g/mol
Exact Mass336.99
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
SMILESCc1cc(C(=O)Cc2ccncc2Cl)cc(C)c1Br
InChIInChI=1S/C15H13BrClNO/c1-9-5-12(6-10(2)15(9)16)14(19)7-11-3-4-18-8-13(11)17/h3-6,8H,7H2,1-2H3
InChIKeyHEBQFBKYNRDQIX-UHFFFAOYSA-N
XLogP4.54
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-nitrophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 115984817
2-(3-chloro-4-pyridinyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 115984812
2-(3-chloro-4-pyridinyl)-1-[4-(dimethylamino)phenyl]ethanone
CID 105107515
1-(3-bromo-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655349
1-(2-bromofuran-3-yl)-2-(3-chloro-4-pyridinyl)ethanone
CID 106854794
1-(2-chloro-3-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655327
2-(3-chloro-4-pyridinyl)-1-(4,5-dibromothiophen-2-yl)ethanone
CID 112655394
1-(5-bromo-2-fluorophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655296
2-(2-chloro-4-methylphenyl)-1-(4-methyl-3-pyridinyl)ethanone
CID 106867165
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 116604299
(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone (CID 114329680) is 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone is Cc1cc(C(=O)Cc2ccncc2Cl)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The InChIKey is HEBQFBKYNRDQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO/c1-9-5-12(6-10(2)15(9)16)14(19)7-11-3-4-18-8-13(11)17/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone?
1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone has a molecular weight of 338.63 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 114329680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).