3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione

C10H8BrClO3 — CID 82134939

IUPAC3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione
SMILESCOc1ccc(Cl)cc1C(=O)C(=O)CBr
InChIInChI=1S/C10H8BrClO3/c1-15-9-3-2-6(12)4-7(9)10(14)8(13)5-11/h2-4H,5H2,1H3
InChIKeyDLVNCSLWPHEWRE-UHFFFAOYSA-N
MW291.53 g/mol
LogP2.50
Rot. Bonds4

About 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione

3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione (PubChem CID 82134939) has the molecular formula C10H8BrClO3 and a molecular weight of 291.53 g/mol. Its IUPAC name is 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione.

Molecular Properties

Compound Name3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione
PubChem CID82134939
Molecular FormulaC10H8BrClO3
Molecular Weight291.53 g/mol
Exact Mass289.93
IUPAC Name3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione
SMILESCOc1ccc(Cl)cc1C(=O)C(=O)CBr
InChIInChI=1S/C10H8BrClO3/c1-15-9-3-2-6(12)4-7(9)10(14)8(13)5-11/h2-4H,5H2,1H3
InChIKeyDLVNCSLWPHEWRE-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-methoxybenzoate
CID 6933314
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
N-(2-bromoethyl)-5-chloro-2-methoxy-N-methylbenzamide
CID 80658337
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N-(1-bromopropan-2-yl)-5-chloro-2-methoxybenzamide
CID 114310666
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
1-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanone
CID 82078374
N-(2-bromoethyl)-5-chloro-N-ethyl-2-methoxybenzamide
CID 80661232
4-chloro-1-methoxy-2-prop-1-en-2-ylbenzene;ethane
CID 143014444
(5-chloro-2-methoxyphenyl)-(2,4-dichlorophenyl)methanone
CID 63492522
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione?
The IUPAC name of 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione (CID 82134939) is 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione.
What is the SMILES notation for 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione?
The canonical SMILES for 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione is COc1ccc(Cl)cc1C(=O)C(=O)CBr.
What is the InChIKey of 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione?
The InChIKey is DLVNCSLWPHEWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3/c1-15-9-3-2-6(12)4-7(9)10(14)8(13)5-11/h2-4H,5H2,1H3.
What are the key properties of 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione?
3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione has a molecular weight of 291.53 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione is sourced from PubChem (CID 82134939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).