1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid

C13H13ClO4 — CID 117425099

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(Cl)ccc3c2OCCO3)CCC1
InChIInChI=1S/C13H13ClO4/c14-8-2-3-9-11(18-7-6-17-9)10(8)13(12(15)16)4-1-5-13/h2-3H,1,4-7H2,(H,15,16)
InChIKeyXVLVJDCHCMDLCC-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.62
Rot. Bonds2

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117425099) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117425099
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2c(Cl)ccc3c2OCCO3)CCC1
InChIInChI=1S/C13H13ClO4/c14-8-2-3-9-11(18-7-6-17-9)10(8)13(12(15)16)4-1-5-13/h2-3H,1,4-7H2,(H,15,16)
InChIKeyXVLVJDCHCMDLCC-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117495550
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
6-chloro-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117382433
1-(6-chloro-3-fluoro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117363611
1-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117477459
1-(2-bromo-6-chlorophenyl)cyclobutane-1-carboxylic acid
CID 117467914
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclopropane-1-carboxylic acid
CID 117425109
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795
1-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclohexane-1-carboxylic acid
CID 117495294

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid (CID 117425099) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2c(Cl)ccc3c2OCCO3)CCC1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is XVLVJDCHCMDLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c14-8-2-3-9-11(18-7-6-17-9)10(8)13(12(15)16)4-1-5-13/h2-3H,1,4-7H2,(H,15,16).
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117425099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).