1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid

C12H11ClO4 — CID 117389694

IUPAC1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2Cl)OCO3)CCC1
InChIInChI=1S/C12H11ClO4/c13-8-5-10-9(16-6-17-10)4-7(8)12(11(14)15)2-1-3-12/h4-5H,1-3,6H2,(H,14,15)
InChIKeyTUQBASPECVWGPV-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.58
Rot. Bonds2

About 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid

1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117389694) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117389694
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2Cl)OCO3)CCC1
InChIInChI=1S/C12H11ClO4/c13-8-5-10-9(16-6-17-10)4-7(8)12(11(14)15)2-1-3-12/h4-5H,1-3,6H2,(H,14,15)
InChIKeyTUQBASPECVWGPV-UHFFFAOYSA-N
XLogP2.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
CID 117425098
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
CID 117493597
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117425116
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 105426487
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193
1-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]cyclopropane-1-carboxylic acid
CID 117348458
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117442420
1-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclohexane-1-carboxylic acid
CID 117445875
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117445897

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid (CID 117389694) is 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2cc3c(cc2Cl)OCO3)CCC1.
What is the InChIKey of 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is TUQBASPECVWGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c13-8-5-10-9(16-6-17-10)4-7(8)12(11(14)15)2-1-3-12/h4-5H,1-3,6H2,(H,14,15).
What are the key properties of 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 254.67 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117389694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).