1,3-benzodioxole-4-carboxylate

C8H5O4- — CID 6946476

IUPAC1,3-benzodioxole-4-carboxylate
SMILESO=C([O-])c1cccc2c1OCO2
InChIInChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)/p-1
InChIKeyDBUAYOWCIUQXQW-UHFFFAOYSA-M
MW165.12 g/mol
LogP-0.22
Rot. Bonds1

About 1,3-benzodioxole-4-carboxylate

1,3-benzodioxole-4-carboxylate (PubChem CID 6946476) has the molecular formula C8H5O4- and a molecular weight of 165.12 g/mol. Its IUPAC name is 1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxole-4-carboxylate
PubChem CID6946476
Molecular FormulaC8H5O4-
Molecular Weight165.12 g/mol
Exact Mass165.02
IUPAC Name1,3-benzodioxole-4-carboxylate
SMILESO=C([O-])c1cccc2c1OCO2
InChIInChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)/p-1
InChIKeyDBUAYOWCIUQXQW-UHFFFAOYSA-M
XLogP-0.22
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxole-4-carboxylic acid;1,1'-biphenyl
CID 158637985
[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
CID 54404719
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
CID 55861825
2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
CID 110834795
3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
1,3-benzodioxol-4-yl-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]methanone
CID 55858815
N-[6-(1,3-benzodioxole-4-carbonylamino)anthracen-2-yl]-1,3-benzodioxole-4-carboxamide
CID 101095834
N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
CID 87020392
N-(3-methoxypropyl)-1,3-benzodioxole-4-carboxamide
CID 110699403
(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 97233952

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-4-carboxylate?
The IUPAC name of 1,3-benzodioxole-4-carboxylate (CID 6946476) is 1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for 1,3-benzodioxole-4-carboxylate?
The canonical SMILES for 1,3-benzodioxole-4-carboxylate is O=C([O-])c1cccc2c1OCO2.
What is the InChIKey of 1,3-benzodioxole-4-carboxylate?
The InChIKey is DBUAYOWCIUQXQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)/p-1.
What are the key properties of 1,3-benzodioxole-4-carboxylate?
1,3-benzodioxole-4-carboxylate has a molecular weight of 165.12 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 6946476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).