methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate

C13H15ClO2 — CID 116842803

IUPACmethyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CC1(C)C
InChIInChI=1S/C13H15ClO2/c1-12(2)8-13(12,11(15)16-3)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyMZANXVHQHDLJRZ-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.18
Rot. Bonds2

About methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate

methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 116842803) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID116842803
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Namemethyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2)CC1(C)C
InChIInChI=1S/C13H15ClO2/c1-12(2)8-13(12,11(15)16-3)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyMZANXVHQHDLJRZ-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 116842803) is methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1(c2ccc(Cl)cc2)CC1(C)C.
What is the InChIKey of methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MZANXVHQHDLJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-12(2)8-13(12,11(15)16-3)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate?
methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 238.71 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 116842803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).