7-methoxy-1,3-benzodioxole-5-carboxylic acid

C9H8O5 — CID 607309

IUPAC7-methoxy-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1OCO2
InChIInChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11)
InChIKeyAOHAPDDBNAPPIN-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.12
Rot. Bonds2

About 7-methoxy-1,3-benzodioxole-5-carboxylic acid

7-methoxy-1,3-benzodioxole-5-carboxylic acid (PubChem CID 607309) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 7-methoxy-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name7-methoxy-1,3-benzodioxole-5-carboxylic acid
PubChem CID607309
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name7-methoxy-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1OCO2
InChIInChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11)
InChIKeyAOHAPDDBNAPPIN-UHFFFAOYSA-N
XLogP1.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Propyl Gallate
CID 4947
Vanillic Acid
CID 8468
Octyl Gallate
CID 61253
Syringic Acid
CID 10742
Veratric Acid
CID 7121
3,4,5-Trimethoxybenzoic Acid
CID 8357
Methyl Gallate
CID 7428
Ethyl gallate
CID 13250
Acetosyringone
CID 17198
1,3-Benzodioxole-5-carboxylic acid
CID 7196
Syringaldehyde
CID 8655
Methyl Vanillate
CID 19844

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 7-methoxy-1,3-benzodioxole-5-carboxylic acid (CID 607309) is 7-methoxy-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 7-methoxy-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 7-methoxy-1,3-benzodioxole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1OCO2.
What is the InChIKey of 7-methoxy-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is AOHAPDDBNAPPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of 7-methoxy-1,3-benzodioxole-5-carboxylic acid?
7-methoxy-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 607309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).