4-(2,5-dichlorophenyl)-3-methylbutan-2-one

C11H12Cl2O — CID 65316691

IUPAC4-(2,5-dichlorophenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl2O/c1-7(8(2)14)5-9-6-10(12)3-4-11(9)13/h3-4,6-7H,5H2,1-2H3
InChIKeyBTDRGEWODVWXSF-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.76
Rot. Bonds3

About 4-(2,5-dichlorophenyl)-3-methylbutan-2-one

4-(2,5-dichlorophenyl)-3-methylbutan-2-one (PubChem CID 65316691) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 4-(2,5-dichlorophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name4-(2,5-dichlorophenyl)-3-methylbutan-2-one
PubChem CID65316691
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name4-(2,5-dichlorophenyl)-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H12Cl2O/c1-7(8(2)14)5-9-6-10(12)3-4-11(9)13/h3-4,6-7H,5H2,1-2H3
InChIKeyBTDRGEWODVWXSF-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-chlorophenyl)-3-methylbutan-2-one
CID 59397015
4-(2,5-dichlorophenyl)-3-methylbutan-2-amine
CID 65316880
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
1,4-dichloro-2-(3-chloro-2-methylpropyl)benzene
CID 64664629
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
2-[1-(2,5-dichlorophenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83931438
2-[(2,5-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 65318187
3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
CID 18956360
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
1,4-dichloro-2-(2-methylpent-3-ynyl)benzene
CID 83931386

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenyl)-3-methylbutan-2-one?
The IUPAC name of 4-(2,5-dichlorophenyl)-3-methylbutan-2-one (CID 65316691) is 4-(2,5-dichlorophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 4-(2,5-dichlorophenyl)-3-methylbutan-2-one?
The canonical SMILES for 4-(2,5-dichlorophenyl)-3-methylbutan-2-one is CC(=O)C(C)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(2,5-dichlorophenyl)-3-methylbutan-2-one?
The InChIKey is BTDRGEWODVWXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-7(8(2)14)5-9-6-10(12)3-4-11(9)13/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 4-(2,5-dichlorophenyl)-3-methylbutan-2-one?
4-(2,5-dichlorophenyl)-3-methylbutan-2-one has a molecular weight of 231.12 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenyl)-3-methylbutan-2-one is sourced from PubChem (CID 65316691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).