1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

C11H10O4 — CID 59129454

IUPAC1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILES[2H]C1([2H])Oc2ccc(C3(C(=O)O)CC3)cc2O1
InChIInChI=1S/C11H10O4/c12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13)/i6D2
InChIKeyNZZVDTIYQUASAT-NCYHJHSESA-N
MW208.21 g/mol
LogP1.53
Rot. Bonds2

About 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 59129454) has the molecular formula C11H10O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
PubChem CID59129454
Molecular FormulaC11H10O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
SMILES[2H]C1([2H])Oc2ccc(C3(C(=O)O)CC3)cc2O1
InChIInChI=1S/C11H10O4/c12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13)/i6D2
InChIKeyNZZVDTIYQUASAT-NCYHJHSESA-N
XLogP1.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclobutane-1-carboxylic acid
CID 117442503
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
1-(1,3-benzoxathiol-5-yl)cyclopropane-1-carboxylic acid
CID 117318038
1-(1,3-benzodioxol-5-yl)-3,3-dimethylcyclobutane-1-carboxylic acid
CID 65000121
4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxane-4-carbonyl chloride
CID 172907265
1-(1,3-benzodioxol-5-yl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65017280
4-(1,3-benzodioxol-5-yl)oxane-4-carbonyl chloride
CID 172994841
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 113198662
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
1-(2,3-dihydro-1-benzofuran-5-yl)cyclohexane-1-carboxylic acid
CID 117367919
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-morpholin-4-ylmethanone
CID 113198624
1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carbohydrazide
CID 116844402

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (CID 59129454) is 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is [2H]C1([2H])Oc2ccc(C3(C(=O)O)CC3)cc2O1.
What is the InChIKey of 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
The InChIKey is NZZVDTIYQUASAT-NCYHJHSESA-N. The full InChI is InChI=1S/C11H10O4/c12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13)/i6D2.
What are the key properties of 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?
1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dideuterio-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59129454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).