1-(2,3-dichlorophenyl)-3-methoxypentan-2-one

C12H14Cl2O2 — CID 107308022

IUPAC1-(2,3-dichlorophenyl)-3-methoxypentan-2-one
SMILESCCC(OC)C(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2O2/c1-3-11(16-2)10(15)7-8-5-4-6-9(13)12(8)14/h4-6,11H,3,7H2,1-2H3
InChIKeyNKGLMXRVSPKMCT-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.53
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one

1-(2,3-dichlorophenyl)-3-methoxypentan-2-one (PubChem CID 107308022) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-methoxypentan-2-one
PubChem CID107308022
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name1-(2,3-dichlorophenyl)-3-methoxypentan-2-one
SMILESCCC(OC)C(=O)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2O2/c1-3-11(16-2)10(15)7-8-5-4-6-9(13)12(8)14/h4-6,11H,3,7H2,1-2H3
InChIKeyNKGLMXRVSPKMCT-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichlorophenyl)-3-methoxyhexan-2-one
CID 107308025
1-(2,3-dichlorophenyl)-3-ethoxypentan-2-one
CID 107308023
1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one
CID 116707234
1-(2,3-dichlorophenyl)-3-hydroxyhexan-2-one
CID 107308073
1-(2,3-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 107308075
3-[(2,3-dichlorophenyl)methyl]pentan-2-one
CID 107307026
1-cyclohexyl-3-(2,3-dichlorophenyl)-1-ethoxypropan-2-one
CID 107308047
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
ethyl 4-(2,3-dichlorophenyl)-2,2-dimethylbutanoate
CID 58488980
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836
1-(2,3-dichlorophenyl)-3,3-difluorobutan-2-one
CID 130757125
1-(2,3-dichlorophenyl)-3-ethoxy-3-ethylpentan-2-ol
CID 107308273

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one (CID 107308022) is 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one is CCC(OC)C(=O)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one?
The InChIKey is NKGLMXRVSPKMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-3-11(16-2)10(15)7-8-5-4-6-9(13)12(8)14/h4-6,11H,3,7H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one?
1-(2,3-dichlorophenyl)-3-methoxypentan-2-one has a molecular weight of 261.15 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-methoxypentan-2-one is sourced from PubChem (CID 107308022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).