2-methyl-1,3-benzodioxole-5-carboxylic acid

C9H8O4 — CID 15546141

IUPAC2-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCC1Oc2ccc(C(=O)O)cc2O1
InChIInChI=1S/C9H8O4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2-5H,1H3,(H,10,11)
InChIKeyJKCPCYMXBUZXJE-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.50
Rot. Bonds1

About 2-methyl-1,3-benzodioxole-5-carboxylic acid

2-methyl-1,3-benzodioxole-5-carboxylic acid (PubChem CID 15546141) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-methyl-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1,3-benzodioxole-5-carboxylic acid
PubChem CID15546141
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-methyl-1,3-benzodioxole-5-carboxylic acid
SMILESCC1Oc2ccc(C(=O)O)cc2O1
InChIInChI=1S/C9H8O4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2-5H,1H3,(H,10,11)
InChIKeyJKCPCYMXBUZXJE-UHFFFAOYSA-N
XLogP1.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-1,3-benzodioxole-5-carboxylic acid
CID 141403033
N,2-dimethyl-1,3-benzodioxole-5-carboxamide
CID 67628394
(2-methyl-1,3-benzodioxol-5-yl)-piperidin-1-ylmethanone
CID 11701530
2-methyl-2H-chromene-6-carboxylic acid
CID 22313323
2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid
CID 22601526
3-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 84690366
2,2,2-trichloro-N-(2-methyl-1,3-benzodioxol-5-yl)acetamide
CID 141120552
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
(2R)-2-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxylic acid
CID 58407207
(Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one
CID 139527893
2-ethyl-1,3-benzodioxole-5-carboxamide
CID 137423429
2-hydroxy-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 69302175

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 2-methyl-1,3-benzodioxole-5-carboxylic acid (CID 15546141) is 2-methyl-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1,3-benzodioxole-5-carboxylic acid is CC1Oc2ccc(C(=O)O)cc2O1.
What is the InChIKey of 2-methyl-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is JKCPCYMXBUZXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-12-7-3-2-6(9(10)11)4-8(7)13-5/h2-5H,1H3,(H,10,11).
What are the key properties of 2-methyl-1,3-benzodioxole-5-carboxylic acid?
2-methyl-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 15546141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).