1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid

C13H13ClO4 — CID 117425098

IUPAC1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2Cl)COCO3)CCC1
InChIInChI=1S/C13H13ClO4/c14-10-4-8-6-17-7-18-11(8)5-9(10)13(12(15)16)2-1-3-13/h4-5H,1-3,6-7H2,(H,15,16)
InChIKeyNUUPQYMZUNNZFL-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.71
Rot. Bonds2

About 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid

1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid (PubChem CID 117425098) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
PubChem CID117425098
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2cc3c(cc2Cl)COCO3)CCC1
InChIInChI=1S/C13H13ClO4/c14-10-4-8-6-17-7-18-11(8)5-9(10)13(12(15)16)2-1-3-13/h4-5H,1-3,6-7H2,(H,15,16)
InChIKeyNUUPQYMZUNNZFL-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(6-fluoro-4H-1,3-benzodioxin-7-yl)cyclopentane-1-carboxylic acid
CID 117419384
1-(6-chloro-4H-1,3-benzodioxin-8-yl)cyclopentane-1-carboxylic acid
CID 117454296
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
CID 117493597
1-(6-bromo-4H-1,3-benzodioxin-8-yl)cyclobutane-1-carboxylic acid
CID 117498058
1-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117429545
6,7-dichloro-4H-1,3-benzodioxine
CID 90695645
1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 117425116
1-(6-hydroxy-1,3-benzodioxol-5-yl)cyclohexane-1-carboxylic acid
CID 117414750
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
3-(6-chloro-4H-1,3-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117429709
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117410193

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid (CID 117425098) is 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2cc3c(cc2Cl)COCO3)CCC1.
What is the InChIKey of 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid?
The InChIKey is NUUPQYMZUNNZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c14-10-4-8-6-17-7-18-11(8)5-9(10)13(12(15)16)2-1-3-13/h4-5H,1-3,6-7H2,(H,15,16).
What are the key properties of 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid?
1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117425098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).