1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

C13H13ClO4 — CID 117425116

IUPAC1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)Oc2cc(Cl)c(C3(C(=O)O)CC3)cc2O1
InChIInChI=1S/C13H13ClO4/c1-12(2)17-9-5-7(8(14)6-10(9)18-12)13(3-4-13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyMGIZFXNSBDTQQP-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.96
Rot. Bonds2

About 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 117425116) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID117425116
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)Oc2cc(Cl)c(C3(C(=O)O)CC3)cc2O1
InChIInChI=1S/C13H13ClO4/c1-12(2)17-9-5-7(8(14)6-10(9)18-12)13(3-4-13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeyMGIZFXNSBDTQQP-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
CID 117493597
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(2,5-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 83711945
1-(2-chloro-5-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 105425975
2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423013
1-(6-chloro-4H-1,3-benzodioxin-7-yl)cyclobutane-1-carboxylic acid
CID 117425098
2-amino-2-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117397457
ethyl 1-(6-chloro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylate
CID 105426487
1-(2,5-dichloro-4-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117466952
1-(3-chloro-5-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 117329375
1-(2-chloro-4-methylphenyl)cyclopentane-1-carboxylic acid
CID 117349897

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (CID 117425116) is 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is CC1(C)Oc2cc(Cl)c(C3(C(=O)O)CC3)cc2O1.
What is the InChIKey of 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is MGIZFXNSBDTQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-12(2)17-9-5-7(8(14)6-10(9)18-12)13(3-4-13)11(15)16/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117425116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).