(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H14Cl2O2 — CID 55318997

IUPAC(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C13H14Cl2O2/c1-9-3-5-10(6-4-9)7-17-11(16)12(2)8-13(12,14)15/h3-6H,7-8H2,1-2H3
InChIKeyCHVHHRQLELDERJ-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.62
Rot. Bonds3

About (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate

(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 55318997) has the molecular formula C13H14Cl2O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID55318997
Molecular FormulaC13H14Cl2O2
Molecular Weight273.16 g/mol
Exact Mass272.04
IUPAC Name(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1ccc(COC(=O)C2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C13H14Cl2O2/c1-9-3-5-10(6-4-9)7-17-11(16)12(2)8-13(12,14)15/h3-6H,7-8H2,1-2H3
InChIKeyCHVHHRQLELDERJ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 55318997) is (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1ccc(COC(=O)C2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is CHVHHRQLELDERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O2/c1-9-3-5-10(6-4-9)7-17-11(16)12(2)8-13(12,14)15/h3-6H,7-8H2,1-2H3.
What are the key properties of (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate?
(4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 273.16 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 55318997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).