methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate

C12H13ClO3 — CID 82477379

IUPACmethyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C12H13ClO3/c1-7-4-5-8(2)9(6-7)11(14)10(13)12(15)16-3/h4-6,10H,1-3H3
InChIKeyRBBBIEDBHXJQCV-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate

methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate (PubChem CID 82477379) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
PubChem CID82477379
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate
SMILESCOC(=O)C(Cl)C(=O)c1cc(C)ccc1C
InChIInChI=1S/C12H13ClO3/c1-7-4-5-8(2)9(6-7)11(14)10(13)12(15)16-3/h4-6,10H,1-3H3
InChIKeyRBBBIEDBHXJQCV-UHFFFAOYSA-N
XLogP2.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
4-chloro-5-(2,5-dimethylphenyl)-5-oxopentanoic acid
CID 82120212
2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
methyl 4-[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]oxybenzoate
CID 7965379
methyl 3-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
CID 43218544
methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 82349605
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
1-(2,5-dimethylphenyl)-2-[2-methoxyethyl(methyl)amino]propan-1-one
CID 61427717
methyl 2-chloro-3-(4-chlorophenyl)-3-oxopropanoate
CID 82479665

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate (CID 82477379) is methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate is COC(=O)C(Cl)C(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate?
The InChIKey is RBBBIEDBHXJQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-7-4-5-8(2)9(6-7)11(14)10(13)12(15)16-3/h4-6,10H,1-3H3.
What are the key properties of methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate?
methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate has a molecular weight of 240.69 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2,5-dimethylphenyl)-3-oxopropanoate is sourced from PubChem (CID 82477379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).