methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate

C13H13ClO3 — CID 141133244

IUPACmethyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C13H13ClO3/c1-17-13(16)11-6-10(11)8-2-4-9(5-3-8)12(15)7-14/h2-5,10-11H,6-7H2,1H3
InChIKeyJIOSESQTVKETFG-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate

methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 141133244) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate
PubChem CID141133244
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Namemethyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1CC1c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C13H13ClO3/c1-17-13(16)11-6-10(11)8-2-4-9(5-3-8)12(15)7-14/h2-5,10-11H,6-7H2,1H3
InChIKeyJIOSESQTVKETFG-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl 2-(4-chlorosulfanylphenyl)cyclopropane-1-carboxylate
CID 156652998
methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
methyl 2-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylate
CID 87712134
methyl 2-[4-(bromomethoxy)phenyl]cyclopropane-1-carboxylate
CID 172729107
trans-methyl (1S,2S)-2-(4-ethynylphenyl)cyclopropane-1-carboxylate
CID 124564799
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
trans-methyl (1S,2S)-2-[4-(dimethoxymethyl)phenyl]cyclopropane-1-carboxylate
CID 72544165
methyl 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylate
CID 174888993
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate (CID 141133244) is methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate is COC(=O)C1CC1c1ccc(C(=O)CCl)cc1.
What is the InChIKey of methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is JIOSESQTVKETFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-17-13(16)11-6-10(11)8-2-4-9(5-3-8)12(15)7-14/h2-5,10-11H,6-7H2,1H3.
What are the key properties of methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate?
methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-chloroacetyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 141133244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).