2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide

C15H15Br2NO — CID 22282327

IUPAC2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)C(Br)c2ccncc2)cc1C
InChIInChI=1S/C15H14BrNO.BrH/c1-10-3-4-13(9-11(10)2)15(18)14(16)12-5-7-17-8-6-12;/h3-9,14H,1-2H3;1H
InChIKeyQRBGMDVJPKCQTD-UHFFFAOYSA-N
MW385.10 g/mol
LogP4.60
Rot. Bonds3

About 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide

2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide (PubChem CID 22282327) has the molecular formula C15H15Br2NO and a molecular weight of 385.10 g/mol. Its IUPAC name is 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide
PubChem CID22282327
Molecular FormulaC15H15Br2NO
Molecular Weight385.10 g/mol
Exact Mass382.95
IUPAC Name2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide
SMILESBr.Cc1ccc(C(=O)C(Br)c2ccncc2)cc1C
InChIInChI=1S/C15H14BrNO.BrH/c1-10-3-4-13(9-11(10)2)15(18)14(16)12-5-7-17-8-6-12;/h3-9,14H,1-2H3;1H
InChIKeyQRBGMDVJPKCQTD-UHFFFAOYSA-N
XLogP4.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.10
LogP ≤ 54.60
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

(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
CID 98749698
(2S)-2-bromo-1-(3,4-dimethoxyphenyl)-2-pyridin-4-ylethanone
CID 99647138
2-bromo-1-naphthalen-2-yl-2-pyridin-4-ylethanone
CID 22282349
2-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
CID 22282239
2-bromo-1-(2-methylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 11303227
(2R)-2-bromo-1-(3-ethylphenyl)-2-pyridin-4-ylethanone
CID 99717827
(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 99640942
2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282232
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988
(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
CID 99717814
[2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 2935392
pyridin-4-yl 3,4-dimethylbenzoate
CID 130399846

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide?
The IUPAC name of 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide (CID 22282327) is 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide.
What is the SMILES notation for 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide?
The canonical SMILES for 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide is Br.Cc1ccc(C(=O)C(Br)c2ccncc2)cc1C.
What is the InChIKey of 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide?
The InChIKey is QRBGMDVJPKCQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO.BrH/c1-10-3-4-13(9-11(10)2)15(18)14(16)12-5-7-17-8-6-12;/h3-9,14H,1-2H3;1H.
What are the key properties of 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide?
2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide has a molecular weight of 385.10 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide is sourced from PubChem (CID 22282327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).