methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate

C13H14Cl2O2 — CID 3454678

IUPACmethyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2Cl)CCCC1
InChIInChI=1S/C13H14Cl2O2/c1-17-12(16)13(6-2-3-7-13)10-5-4-9(14)8-11(10)15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyQMIPQTULPOPEBX-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.98
Rot. Bonds2

About methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate

methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate (PubChem CID 3454678) has the molecular formula C13H14Cl2O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
PubChem CID3454678
Molecular FormulaC13H14Cl2O2
Molecular Weight273.16 g/mol
Exact Mass272.04
IUPAC Namemethyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(Cl)cc2Cl)CCCC1
InChIInChI=1S/C13H14Cl2O2/c1-17-12(16)13(6-2-3-7-13)10-5-4-9(14)8-11(10)15/h4-5,8H,2-3,6-7H2,1H3
InChIKeyQMIPQTULPOPEBX-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008
1-(2,4-dichlorophenyl)-N-(2-methoxyethyl)cyclobutane-1-carboxamide
CID 110437487
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
1-(2,4-dichlorophenyl)-N-(6-methoxy-3-pyridinyl)cyclohexane-1-carboxamide
CID 100771662
methyl 5-[[1-(2,4-dichlorophenyl)cyclohexanecarbonyl]amino]-2-methoxybenzoate
CID 100747148
1-(2,4-dichlorophenyl)-N-(4-ethoxy-3,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 100668010
methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436974
methyl 1-(3,4-difluoro-2-methylphenyl)cyclopentane-1-carboxylate;methylsulfanylmethane
CID 144726984
N-(3-chloro-4-ethoxyphenyl)-1-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100668194
1-(2,4-dichlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100677257
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate (CID 3454678) is methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate is COC(=O)C1(c2ccc(Cl)cc2Cl)CCCC1.
What is the InChIKey of methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate?
The InChIKey is QMIPQTULPOPEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O2/c1-17-12(16)13(6-2-3-7-13)10-5-4-9(14)8-11(10)15/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate?
methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 273.16 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 3454678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).