2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid

C6H7Cl3O2 — CID 19898050

IUPAC2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid
SMILESCC1C(Cl)(Cl)C1(CCl)C(=O)O
InChIInChI=1S/C6H7Cl3O2/c1-3-5(2-7,4(10)11)6(3,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyGQCPGNMWCXCEGX-UHFFFAOYSA-N
MW217.48 g/mol
LogP2.12
Rot. Bonds2

About 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid

2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid (PubChem CID 19898050) has the molecular formula C6H7Cl3O2 and a molecular weight of 217.48 g/mol. Its IUPAC name is 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid
PubChem CID19898050
Molecular FormulaC6H7Cl3O2
Molecular Weight217.48 g/mol
Exact Mass215.95
IUPAC Name2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid
SMILESCC1C(Cl)(Cl)C1(CCl)C(=O)O
InChIInChI=1S/C6H7Cl3O2/c1-3-5(2-7,4(10)11)6(3,8)9/h3H,2H2,1H3,(H,10,11)
InChIKeyGQCPGNMWCXCEGX-UHFFFAOYSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.48
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid (CID 19898050) is 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid is CC1C(Cl)(Cl)C1(CCl)C(=O)O.
What is the InChIKey of 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid?
The InChIKey is GQCPGNMWCXCEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl3O2/c1-3-5(2-7,4(10)11)6(3,8)9/h3H,2H2,1H3,(H,10,11).
What are the key properties of 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid?
2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid has a molecular weight of 217.48 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(chloromethyl)-3-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19898050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).