methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate

C12H12Cl2O2 — CID 164682469

IUPACmethyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-12(11(15)16-2)6-9(12)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3/t9?,12-/m0/s1
InChIKeyCGTQYXUCHGSOMN-ACGXKRRESA-N
MW259.13 g/mol
LogP3.66
Rot. Bonds2

About methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate

methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate (PubChem CID 164682469) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate
PubChem CID164682469
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Namemethyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O2/c1-12(11(15)16-2)6-9(12)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3/t9?,12-/m0/s1
InChIKeyCGTQYXUCHGSOMN-ACGXKRRESA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate?
The IUPAC name of methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate (CID 164682469) is methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate is COC(=O)[C@@]1(C)CC1c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate?
The InChIKey is CGTQYXUCHGSOMN-ACGXKRRESA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-12(11(15)16-2)6-9(12)8-4-3-7(13)5-10(8)14/h3-5,9H,6H2,1-2H3/t9?,12-/m0/s1.
What are the key properties of methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate?
methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate has a molecular weight of 259.13 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-2-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 164682469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).