1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one

C11H11ClO — CID 112698739

IUPAC1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C11H11ClO/c1-7(2)11(13)9-4-5-10(12)8(3)6-9/h4-6H,1H2,2-3H3
InChIKeyXEFTYGMTAFZKLN-UHFFFAOYSA-N
MW194.66 g/mol
LogP3.41
Rot. Bonds2

About 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one

1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one (PubChem CID 112698739) has the molecular formula C11H11ClO and a molecular weight of 194.66 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one
PubChem CID112698739
Molecular FormulaC11H11ClO
Molecular Weight194.66 g/mol
Exact Mass194.05
IUPAC Name1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C11H11ClO/c1-7(2)11(13)9-4-5-10(12)8(3)6-9/h4-6H,1H2,2-3H3
InChIKeyXEFTYGMTAFZKLN-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
CID 130136666
1-(4-chloro-3-methylphenyl)ethanone;ethane
CID 143383173
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
1-(4-chloro-3-methylphenyl)-2,2-difluoroethanone
CID 91658550
1-(4-chloro-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 58252483
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 82285504
1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one
CID 114329703
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872
(4-chloro-3-methylphenyl)-(4-iodophenyl)methanone
CID 24723124
[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146005911

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one (CID 112698739) is 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one?
The InChIKey is XEFTYGMTAFZKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO/c1-7(2)11(13)9-4-5-10(12)8(3)6-9/h4-6H,1H2,2-3H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one?
1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one has a molecular weight of 194.66 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 112698739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).