1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid

C13H14O4 — CID 117340100

IUPAC1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
SMILESCc1cc2c(c(C3(C(=O)O)CC3)c1)OCCO2
InChIInChI=1S/C13H14O4/c1-8-6-9(13(2-3-13)12(14)15)11-10(7-8)16-4-5-17-11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyQXSPBFXMJQUGMO-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.88
Rot. Bonds2

About 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid

1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117340100) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117340100
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
SMILESCc1cc2c(c(C3(C(=O)O)CC3)c1)OCCO2
InChIInChI=1S/C13H14O4/c1-8-6-9(13(2-3-13)12(14)15)11-10(7-8)16-4-5-17-11/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyQXSPBFXMJQUGMO-UHFFFAOYSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117344322
1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropane-1-carboxylic acid
CID 117383273
1-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117373353
1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropane-1-carboxylic acid
CID 117429567
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylic acid
CID 117410209
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-4-yl]cyclopropane-1-carboxylic acid
CID 117428551
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442436
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopentyl]methanamine
CID 117371080
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 20765776
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid (CID 117340100) is 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid is Cc1cc2c(c(C3(C(=O)O)CC3)c1)OCCO2.
What is the InChIKey of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is QXSPBFXMJQUGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-6-9(13(2-3-13)12(14)15)11-10(7-8)16-4-5-17-11/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid?
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117340100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).