1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid

C12H11ClO5 — CID 117429545

IUPAC1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(c(Cl)c2O)OCO3)CCC1
InChIInChI=1S/C12H11ClO5/c13-8-9(14)6(4-7-10(8)18-5-17-7)12(11(15)16)2-1-3-12/h4,14H,1-3,5H2,(H,15,16)
InChIKeyHSXLDIQMRFLTJP-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.28
Rot. Bonds2

About 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid

1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117429545) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117429545
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(c(Cl)c2O)OCO3)CCC1
InChIInChI=1S/C12H11ClO5/c13-8-9(14)6(4-7-10(8)18-5-17-7)12(11(15)16)2-1-3-12/h4,14H,1-3,5H2,(H,15,16)
InChIKeyHSXLDIQMRFLTJP-UHFFFAOYSA-N
XLogP2.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid (CID 117429545) is 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2cc3c(c(Cl)c2O)OCO3)CCC1.
What is the InChIKey of 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is HSXLDIQMRFLTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c13-8-9(14)6(4-7-10(8)18-5-17-7)12(11(15)16)2-1-3-12/h4,14H,1-3,5H2,(H,15,16).
What are the key properties of 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid?
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 270.67 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117429545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).