methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate

C13H12Cl2O2 — CID 146382143

IUPACmethyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H12Cl2O2/c1-17-13(16)9-3-2-8(6-9)11-7-10(14)4-5-12(11)15/h2,4-5,7,9H,3,6H2,1H3/t9-/m0/s1
InChIKeyJWSYADXQAZOSGK-VIFPVBQESA-N
MW271.14 g/mol
LogP3.96
Rot. Bonds2

About methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate

methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate (PubChem CID 146382143) has the molecular formula C13H12Cl2O2 and a molecular weight of 271.14 g/mol. Its IUPAC name is methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate
PubChem CID146382143
Molecular FormulaC13H12Cl2O2
Molecular Weight271.14 g/mol
Exact Mass270.02
IUPAC Namemethyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H12Cl2O2/c1-17-13(16)9-3-2-8(6-9)11-7-10(14)4-5-12(11)15/h2,4-5,7,9H,3,6H2,1H3/t9-/m0/s1
InChIKeyJWSYADXQAZOSGK-VIFPVBQESA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate (CID 146382143) is methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C(c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate?
The InChIKey is JWSYADXQAZOSGK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12Cl2O2/c1-17-13(16)9-3-2-8(6-9)11-7-10(14)4-5-12(11)15/h2,4-5,7,9H,3,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate?
methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate has a molecular weight of 271.14 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-(2,5-dichlorophenyl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 146382143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).