methyl 2-chloro-2-(3-cyclopropylphenyl)acetate

C12H13ClO2 — CID 79979811

IUPACmethyl 2-chloro-2-(3-cyclopropylphenyl)acetate
SMILESCOC(=O)C(Cl)c1cccc(C2CC2)c1
InChIInChI=1S/C12H13ClO2/c1-15-12(14)11(13)10-4-2-3-9(7-10)8-5-6-8/h2-4,7-8,11H,5-6H2,1H3
InChIKeyJXIUPGYWHHSWPH-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.02
Rot. Bonds3

About methyl 2-chloro-2-(3-cyclopropylphenyl)acetate

methyl 2-chloro-2-(3-cyclopropylphenyl)acetate (PubChem CID 79979811) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is methyl 2-chloro-2-(3-cyclopropylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(3-cyclopropylphenyl)acetate
PubChem CID79979811
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Namemethyl 2-chloro-2-(3-cyclopropylphenyl)acetate
SMILESCOC(=O)C(Cl)c1cccc(C2CC2)c1
InChIInChI=1S/C12H13ClO2/c1-15-12(14)11(13)10-4-2-3-9(7-10)8-5-6-8/h2-4,7-8,11H,5-6H2,1H3
InChIKeyJXIUPGYWHHSWPH-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate
CID 117410651
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate
CID 117420311
methyl 3-(3-cyclopropylphenyl)-3-(propylamino)propanoate
CID 79976702
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate
CID 62224922
2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetic acid
CID 117374049
methyl 2-(3-piperidin-3-ylphenyl)butanoate
CID 116988779
ethyl 3-(3-cyclopropylphenyl)-3-(diethylamino)propanoate
CID 79971907
(2S)-2-(3-cyclopropylphenyl)propan-1-ol
CID 129077577
1-(3-cyclopropylphenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 79969343
1-(3-cyclopropylphenyl)-N,N-dimethylethane-1,2-diamine
CID 79984483
methyl 3-chloro-3-(4-cyclopropylphenyl)-2-oxopropanoate
CID 79977496

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(3-cyclopropylphenyl)acetate?
The IUPAC name of methyl 2-chloro-2-(3-cyclopropylphenyl)acetate (CID 79979811) is methyl 2-chloro-2-(3-cyclopropylphenyl)acetate.
What is the SMILES notation for methyl 2-chloro-2-(3-cyclopropylphenyl)acetate?
The canonical SMILES for methyl 2-chloro-2-(3-cyclopropylphenyl)acetate is COC(=O)C(Cl)c1cccc(C2CC2)c1.
What is the InChIKey of methyl 2-chloro-2-(3-cyclopropylphenyl)acetate?
The InChIKey is JXIUPGYWHHSWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-15-12(14)11(13)10-4-2-3-9(7-10)8-5-6-8/h2-4,7-8,11H,5-6H2,1H3.
What are the key properties of methyl 2-chloro-2-(3-cyclopropylphenyl)acetate?
methyl 2-chloro-2-(3-cyclopropylphenyl)acetate has a molecular weight of 224.69 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(3-cyclopropylphenyl)acetate is sourced from PubChem (CID 79979811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).