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

C12H14Cl2O — CID 114874019

IUPAC1-(2,5-dichlorophenyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O/c1-3-8(2)6-12(15)10-7-9(13)4-5-11(10)14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyOGXYKXPMFQIHQP-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.61
Rot. Bonds4

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

1-(2,5-dichlorophenyl)-3-methylpentan-1-one (PubChem CID 114874019) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-methylpentan-1-one
PubChem CID114874019
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name1-(2,5-dichlorophenyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H14Cl2O/c1-3-8(2)6-12(15)10-7-9(13)4-5-11(10)14/h4-5,7-8H,3,6H2,1-2H3
InChIKeyOGXYKXPMFQIHQP-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
CID 105095321
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
(3S)-1-(3-chloro-4-pyridinyl)-3-methylpentan-1-one
CID 97134527
1-(2,5-dichlorophenyl)-2-hydroxybutan-1-one
CID 103452878
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
CID 114968707
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
N-[4-[(2R)-butan-2-yl]phenyl]-2,5-dichlorobenzamide
CID 966188
3-methyl-1-(2-methylphenyl)pentan-1-one
CID 62620781

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-methylpentan-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-methylpentan-1-one (CID 114874019) is 1-(2,5-dichlorophenyl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-methylpentan-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-methylpentan-1-one is CCC(C)CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-methylpentan-1-one?
The InChIKey is OGXYKXPMFQIHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-3-8(2)6-12(15)10-7-9(13)4-5-11(10)14/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-methylpentan-1-one?
1-(2,5-dichlorophenyl)-3-methylpentan-1-one has a molecular weight of 245.15 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-methylpentan-1-one is sourced from PubChem (CID 114874019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).