3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one

C11H12Cl2O3 — CID 79492729

IUPAC3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one
SMILESCOC(OC)C(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl2O3/c1-15-11(16-2)10(14)6-7-5-8(12)3-4-9(7)13/h3-5,11H,6H2,1-2H3
InChIKeyCNQVNEGEZREJOM-UHFFFAOYSA-N
MW263.12 g/mol
LogP2.72
Rot. Bonds5

About 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one

3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one (PubChem CID 79492729) has the molecular formula C11H12Cl2O3 and a molecular weight of 263.12 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one
PubChem CID79492729
Molecular FormulaC11H12Cl2O3
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one
SMILESCOC(OC)C(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl2O3/c1-15-11(16-2)10(14)6-7-5-8(12)3-4-9(7)13/h3-5,11H,6H2,1-2H3
InChIKeyCNQVNEGEZREJOM-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116584058
1-(2,5-dichlorophenyl)-3-propan-2-yloxypropan-2-one
CID 105102601
1-(2,5-dichlorophenyl)-3-ethoxyhexan-2-one
CID 116708002
1-(5-chloro-2-fluorophenyl)-3-methoxybutan-2-one
CID 103048080
3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
CID 79493020
1-(5-chloro-2-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 103048145
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691
3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66037663
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584
4-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-one
CID 116606347
1-(2,5-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114973862

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one?
The IUPAC name of 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one (CID 79492729) is 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one is COC(OC)C(=O)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one?
The InChIKey is CNQVNEGEZREJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3/c1-15-11(16-2)10(14)6-7-5-8(12)3-4-9(7)13/h3-5,11H,6H2,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one?
3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one has a molecular weight of 263.12 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one is sourced from PubChem (CID 79492729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).