2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone

C12H14Cl2O — CID 23455350

IUPAC2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1c(C)c(C(=O)CCl)c(C)c(C)c1Cl
InChIInChI=1S/C12H14Cl2O/c1-6-8(3)12(14)9(4)7(2)11(6)10(15)5-13/h5H2,1-4H3
InChIKeyNKRWBCDMDGNIAN-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.00
Rot. Bonds2

About 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone

2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone (PubChem CID 23455350) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone
PubChem CID23455350
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1c(C)c(C(=O)CCl)c(C)c(C)c1Cl
InChIInChI=1S/C12H14Cl2O/c1-6-8(3)12(14)9(4)7(2)11(6)10(15)5-13/h5H2,1-4H3
InChIKeyNKRWBCDMDGNIAN-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(2-chloro-3,6-dimethylphenyl)ethanone
CID 171008689
2,5-dichloro-3,4,6-trimethylbenzoic acid
CID 20648398
2-chloro-1-(6-chloro-2-fluoro-3-methylphenyl)ethanone
CID 130775413
2-chloro-1-(2-chloro-6-methyl-3-nitrophenyl)ethanone
CID 131434082
2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone
CID 82266293
2-chloro-1-(2-chloro-4-fluoro-6-methylphenyl)ethanone
CID 130951493
3-amino-1-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)propan-1-one
CID 115113448
3,5-dichloro-2,4,6-trimethylbenzoic acid
CID 82645725
2-amino-1-(3-chloro-4-methoxy-2,5,6-trimethylphenyl)ethanone
CID 117115546
1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
CID 15579956
2-chloro-1-(2-chloro-3-fluoro-4-methylphenyl)ethanone
CID 130775332
2-chloro-1-(2,6-dichloro-4-iodophenyl)ethanone
CID 130153516

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone?
The IUPAC name of 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone (CID 23455350) is 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone is Cc1c(C)c(C(=O)CCl)c(C)c(C)c1Cl.
What is the InChIKey of 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone?
The InChIKey is NKRWBCDMDGNIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-6-8(3)12(14)9(4)7(2)11(6)10(15)5-13/h5H2,1-4H3.
What are the key properties of 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone?
2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone has a molecular weight of 245.15 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 23455350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).