3-[(2,3-dichlorophenyl)methyl]pentan-2-one

C12H14Cl2O — CID 107307026

IUPAC3-[(2,3-dichlorophenyl)methyl]pentan-2-one
SMILESCCC(Cc1cccc(Cl)c1Cl)C(C)=O
InChIInChI=1S/C12H14Cl2O/c1-3-9(8(2)15)7-10-5-4-6-11(13)12(10)14/h4-6,9H,3,7H2,1-2H3
InChIKeyGFLXRDGCUXSEPB-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.15
Rot. Bonds4

About 3-[(2,3-dichlorophenyl)methyl]pentan-2-one

3-[(2,3-dichlorophenyl)methyl]pentan-2-one (PubChem CID 107307026) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)methyl]pentan-2-one.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)methyl]pentan-2-one
PubChem CID107307026
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name3-[(2,3-dichlorophenyl)methyl]pentan-2-one
SMILESCCC(Cc1cccc(Cl)c1Cl)C(C)=O
InChIInChI=1S/C12H14Cl2O/c1-3-9(8(2)15)7-10-5-4-6-11(13)12(10)14/h4-6,9H,3,7H2,1-2H3
InChIKeyGFLXRDGCUXSEPB-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-4-(2,3-dichlorophenyl)butan-2-one
CID 62394098
2-(2,3-dichlorophenyl)-1-(2-ethylphenyl)ethanol
CID 107307475
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836
1-(2,3-dichlorophenyl)propan-2-ol;methanol
CID 144705964
1-(2,3-dichlorophenyl)-3-methoxypentan-2-one
CID 107308022
3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 82133187
(2S)-3-(2,3-dichlorophenyl)-2-(dimethylamino)propanoic acid
CID 94693271
1-(2,3-dichlorophenyl)-4-methylhexan-2-ol
CID 107312463
1-(2,3-dichlorophenyl)-2-methylheptan-4-one
CID 83924687
1-(2,3-dichlorophenyl)-3-methylbut-3-en-2-one
CID 107308061
1-(2,3-dichlorophenyl)hexane-2,3-diol
CID 107308307
3-[(2-chlorophenyl)methyl]-4-oxopentanoic acid
CID 11207203

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)methyl]pentan-2-one?
The IUPAC name of 3-[(2,3-dichlorophenyl)methyl]pentan-2-one (CID 107307026) is 3-[(2,3-dichlorophenyl)methyl]pentan-2-one.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)methyl]pentan-2-one?
The canonical SMILES for 3-[(2,3-dichlorophenyl)methyl]pentan-2-one is CCC(Cc1cccc(Cl)c1Cl)C(C)=O.
What is the InChIKey of 3-[(2,3-dichlorophenyl)methyl]pentan-2-one?
The InChIKey is GFLXRDGCUXSEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-3-9(8(2)15)7-10-5-4-6-11(13)12(10)14/h4-6,9H,3,7H2,1-2H3.
What are the key properties of 3-[(2,3-dichlorophenyl)methyl]pentan-2-one?
3-[(2,3-dichlorophenyl)methyl]pentan-2-one has a molecular weight of 245.15 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)methyl]pentan-2-one is sourced from PubChem (CID 107307026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).