7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid

C12H10O4 — CID 23045021

IUPAC7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
SMILESO=C(O)C1=Cc2cc3c(cc2CC1)OCO3
InChIInChI=1S/C12H10O4/c13-12(14)8-2-1-7-4-10-11(16-6-15-10)5-9(7)3-8/h3-5H,1-2,6H2,(H,13,14)
InChIKeyLVCZIAAQMYAHRB-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.83
Rot. Bonds1

About 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid

7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid (PubChem CID 23045021) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid.

Molecular Properties

Compound Name7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
PubChem CID23045021
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
SMILESO=C(O)C1=Cc2cc3c(cc2CC1)OCO3
InChIInChI=1S/C12H10O4/c13-12(14)8-2-1-7-4-10-11(16-6-15-10)5-9(7)3-8/h3-5H,1-2,6H2,(H,13,14)
InChIKeyLVCZIAAQMYAHRB-UHFFFAOYSA-N
XLogP1.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9,11-dioxatricyclo[6.3.0.03,6]undeca-1(8),2,4,6-tetraene-4-carboxylic acid
CID 19886386
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CID 610879
7-cyclohexyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 18472389
(5E)-2,3-dimethoxy-7,8,9,10-tetrahydrobenzo[8]annulene-6-carboxylic acid
CID 10106763
6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 3397945
7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 12557876
2-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-4,5-dimethoxybenzaldehyde
CID 102036700
6-(7,8-dihydrobenzo[f][1,3]benzodioxol-6-yl)-2,3-dimethoxybenzaldehyde
CID 52916227
1-(6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-7-yl)ethanone
CID 12650935
2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84680135
4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
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5-bromo-3,4-dihydronaphthalene-2-carboxylic acid
CID 83843818

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid?
The IUPAC name of 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid (CID 23045021) is 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid.
What is the SMILES notation for 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid?
The canonical SMILES for 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid is O=C(O)C1=Cc2cc3c(cc2CC1)OCO3.
What is the InChIKey of 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid?
The InChIKey is LVCZIAAQMYAHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c13-12(14)8-2-1-7-4-10-11(16-6-15-10)5-9(7)3-8/h3-5H,1-2,6H2,(H,13,14).
What are the key properties of 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid?
7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydrobenzo[f][1,3]benzodioxole-6-carboxylic acid is sourced from PubChem (CID 23045021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).