2,2-dichloro-1-(4-methylphenyl)ethanone

C9H8Cl2O — CID 576771

IUPAC2,2-dichloro-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(Cl)Cl)cc1
InChIInChI=1S/C9H8Cl2O/c1-6-2-4-7(5-3-6)8(12)9(10)11/h2-5,9H,1H3
InChIKeyUPIAQBGYLUPFBC-UHFFFAOYSA-N
MW203.07 g/mol
LogP2.98
Rot. Bonds2

About 2,2-dichloro-1-(4-methylphenyl)ethanone

2,2-dichloro-1-(4-methylphenyl)ethanone (PubChem CID 576771) has the molecular formula C9H8Cl2O and a molecular weight of 203.07 g/mol. Its IUPAC name is 2,2-dichloro-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-(4-methylphenyl)ethanone
PubChem CID576771
Molecular FormulaC9H8Cl2O
Molecular Weight203.07 g/mol
Exact Mass202.00
IUPAC Name2,2-dichloro-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(Cl)Cl)cc1
InChIInChI=1S/C9H8Cl2O/c1-6-2-4-7(5-3-6)8(12)9(10)11/h2-5,9H,1H3
InChIKeyUPIAQBGYLUPFBC-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.07
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(4-methylphenyl)ethanone?
The IUPAC name of 2,2-dichloro-1-(4-methylphenyl)ethanone (CID 576771) is 2,2-dichloro-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2,2-dichloro-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2,2-dichloro-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-1-(4-methylphenyl)ethanone?
The InChIKey is UPIAQBGYLUPFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O/c1-6-2-4-7(5-3-6)8(12)9(10)11/h2-5,9H,1H3.
What are the key properties of 2,2-dichloro-1-(4-methylphenyl)ethanone?
2,2-dichloro-1-(4-methylphenyl)ethanone has a molecular weight of 203.07 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 576771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).