2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone

C12H7BrCl2N2O — CID 164588867

IUPAC2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone
SMILESO=C(c1ccccc1Cl)C(Br)c1ccnc(Cl)n1
InChIInChI=1S/C12H7BrCl2N2O/c13-10(9-5-6-16-12(15)17-9)11(18)7-3-1-2-4-8(7)14/h1-6,10H
InChIKeyZFVXYGBVHCETNB-UHFFFAOYSA-N
MW346.01 g/mol
LogP4.10
Rot. Bonds3

About 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone

2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone (PubChem CID 164588867) has the molecular formula C12H7BrCl2N2O and a molecular weight of 346.01 g/mol. Its IUPAC name is 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone
PubChem CID164588867
Molecular FormulaC12H7BrCl2N2O
Molecular Weight346.01 g/mol
Exact Mass343.91
IUPAC Name2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone
SMILESO=C(c1ccccc1Cl)C(Br)c1ccnc(Cl)n1
InChIInChI=1S/C12H7BrCl2N2O/c13-10(9-5-6-16-12(15)17-9)11(18)7-3-1-2-4-8(7)14/h1-6,10H
InChIKeyZFVXYGBVHCETNB-UHFFFAOYSA-N
XLogP4.10
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.01
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone
CID 164588869
[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87588655
N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide
CID 124565725
2-bromo-1-(2-chlorophenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 11246306
2-bromo-1-(2-chlorophenyl)-2-(4-methylphenyl)ethanone
CID 143364399
2-amino-2-(2-chloropyrimidin-4-yl)acetic acid
CID 134264029
(1R)-1-(2-chloropyrimidin-4-yl)ethanol
CID 124566529
1-(2-chlorophenyl)-2-hydroxypropan-1-one
CID 11830112
2-chloro-1-(2-chlorophenyl)propan-1-one
CID 12808115
1-[2-(2-chloropyrimidin-4-yl)phenyl]ethanone
CID 24901838
(2-chloropyrimidin-4-yl) 2-fluorobenzoate
CID 154928170
2-[(2-chloropyrimidin-4-yl)methyl]benzoic acid
CID 158709449

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone (CID 164588867) is 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone is O=C(c1ccccc1Cl)C(Br)c1ccnc(Cl)n1.
What is the InChIKey of 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone?
The InChIKey is ZFVXYGBVHCETNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N2O/c13-10(9-5-6-16-12(15)17-9)11(18)7-3-1-2-4-8(7)14/h1-6,10H.
What are the key properties of 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone?
2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone has a molecular weight of 346.01 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-chlorophenyl)-2-(2-chloropyrimidin-4-yl)ethanone is sourced from PubChem (CID 164588867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).