2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone

C14H12BrNO — CID 22282292

IUPAC2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone
SMILESCc1ccc(C(=O)C(Br)c2cccnc2)cc1
InChIInChI=1S/C14H12BrNO/c1-10-4-6-11(7-5-10)14(17)13(15)12-3-2-8-16-9-12/h2-9,13H,1H3
InChIKeyMDMGAMPPGNBVLQ-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.71
Rot. Bonds3

About 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone

2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone (PubChem CID 22282292) has the molecular formula C14H12BrNO and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone
PubChem CID22282292
Molecular FormulaC14H12BrNO
Molecular Weight290.16 g/mol
Exact Mass289.01
IUPAC Name2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone
SMILESCc1ccc(C(=O)C(Br)c2cccnc2)cc1
InChIInChI=1S/C14H12BrNO/c1-10-4-6-11(7-5-10)14(17)13(15)12-3-2-8-16-9-12/h2-9,13H,1H3
InChIKeyMDMGAMPPGNBVLQ-UHFFFAOYSA-N
XLogP3.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.71
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

2-bromo-1-(4-hydroxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282382
(2R)-2-bromo-2-pyridin-3-ylacetic acid
CID 95212347
2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282260
2-bromo-1-(3-chlorophenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282365
methyl 3-bromo-2-oxo-3-pyridin-3-ylpropanoate
CID 23590816
tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168
(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
CID 98749698
[2-(4-fluorophenyl)-2-oxo-1-pyridin-3-ylethyl]carbamic acid
CID 23110222
2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282327
2,2-dimethyl-N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]propanamide
CID 92500199
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone?
The IUPAC name of 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone (CID 22282292) is 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone.
What is the SMILES notation for 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone?
The canonical SMILES for 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone is Cc1ccc(C(=O)C(Br)c2cccnc2)cc1.
What is the InChIKey of 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone?
The InChIKey is MDMGAMPPGNBVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO/c1-10-4-6-11(7-5-10)14(17)13(15)12-3-2-8-16-9-12/h2-9,13H,1H3.
What are the key properties of 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone?
2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone has a molecular weight of 290.16 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone is sourced from PubChem (CID 22282292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).