methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate

C7H10Cl2O2 — CID 12896709

IUPACmethyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(C)(C)C1(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-6(2)4(5(10)11-3)7(6,8)9/h4H,1-3H3
InChIKeyZJAJKMDQAODLNY-UHFFFAOYSA-N
MW197.06 g/mol
LogP1.99
Rot. Bonds1

About methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate

methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate (PubChem CID 12896709) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
PubChem CID12896709
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Namemethyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(C)(C)C1(Cl)Cl
InChIInChI=1S/C7H10Cl2O2/c1-6(2)4(5(10)11-3)7(6,8)9/h4H,1-3H3
InChIKeyZJAJKMDQAODLNY-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 51.99
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 methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate (CID 12896709) is methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(C)(C)C1(Cl)Cl.
What is the InChIKey of methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The InChIKey is ZJAJKMDQAODLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-6(2)4(5(10)11-3)7(6,8)9/h4H,1-3H3.
What are the key properties of methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate has a molecular weight of 197.06 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12896709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).