2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid

C11H9Cl3O2 — CID 145170408

IUPAC2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cccc(CCl)c2)C1(Cl)Cl
InChIInChI=1S/C11H9Cl3O2/c12-5-6-2-1-3-7(4-6)8-9(10(15)16)11(8,13)14/h1-4,8-9H,5H2,(H,15,16)
InChIKeyCKXAYWNQXOCCLF-UHFFFAOYSA-N
MW279.55 g/mol
LogP3.40
Rot. Bonds3

About 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid

2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 145170408) has the molecular formula C11H9Cl3O2 and a molecular weight of 279.55 g/mol. Its IUPAC name is 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID145170408
Molecular FormulaC11H9Cl3O2
Molecular Weight279.55 g/mol
Exact Mass277.97
IUPAC Name2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cccc(CCl)c2)C1(Cl)Cl
InChIInChI=1S/C11H9Cl3O2/c12-5-6-2-1-3-7(4-6)8-9(10(15)16)11(8,13)14/h1-4,8-9H,5H2,(H,15,16)
InChIKeyCKXAYWNQXOCCLF-UHFFFAOYSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 53.40
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-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 145170408) is 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1C(c2cccc(CCl)c2)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CKXAYWNQXOCCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O2/c12-5-6-2-1-3-7(4-6)8-9(10(15)16)11(8,13)14/h1-4,8-9H,5H2,(H,15,16).
What are the key properties of 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid?
2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.55 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-[3-(chloromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 145170408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).