1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid

C11H10Cl2O2 — CID 13083381

IUPAC1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C11H10Cl2O2/c12-8-3-2-7(6-9(8)13)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
InChIKeyLKLDQXZDZVETAB-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.50
Rot. Bonds2

About 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid

1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid (PubChem CID 13083381) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid
PubChem CID13083381
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C11H10Cl2O2/c12-8-3-2-7(6-9(8)13)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15)
InChIKeyLKLDQXZDZVETAB-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid (CID 13083381) is 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is LKLDQXZDZVETAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c12-8-3-2-7(6-9(8)13)11(10(14)15)4-1-5-11/h2-3,6H,1,4-5H2,(H,14,15).
What are the key properties of 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid?
1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 245.10 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 13083381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).