1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid

C12H11ClO4 — CID 117389752

IUPAC1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2c(Cl)ccc3c2COCO3)CC1
InChIInChI=1S/C12H11ClO4/c13-8-1-2-9-7(5-16-6-17-9)10(8)12(3-4-12)11(14)15/h1-2H,3-6H2,(H,14,15)
InChIKeyOJNNZWZKGCNWDF-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.32
Rot. Bonds2

About 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid

1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117389752) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117389752
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Name1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2c(Cl)ccc3c2COCO3)CC1
InChIInChI=1S/C12H11ClO4/c13-8-1-2-9-7(5-16-6-17-9)10(8)12(3-4-12)11(14)15/h1-2H,3-6H2,(H,14,15)
InChIKeyOJNNZWZKGCNWDF-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-fluoro-4H-1,3-benzodioxin-5-yl)cyclopentane-1-carboxylic acid
CID 117419382
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
6-chloro-5-(1-isocyanatocyclobutyl)-4H-1,3-benzodioxine
CID 117418332
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117425099
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
CID 117356145
1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
CID 117425098
5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117452053
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid (CID 117389752) is 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid is O=C(O)C1(c2c(Cl)ccc3c2COCO3)CC1.
What is the InChIKey of 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is OJNNZWZKGCNWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c13-8-1-2-9-7(5-16-6-17-9)10(8)12(3-4-12)11(14)15/h1-2H,3-6H2,(H,14,15).
What are the key properties of 1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid?
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 254.67 g/mol, XLogP of 2.32, 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-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117389752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).