2-(1,3-benzodioxol-5-ylamino)benzoic acid

C14H11NO4 — CID 643226

IUPAC2-(1,3-benzodioxol-5-ylamino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11NO4/c16-14(17)10-3-1-2-4-11(10)15-9-5-6-12-13(7-9)19-8-18-12/h1-7,15H,8H2,(H,16,17)
InChIKeySZNBYURCUPNFSH-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.86
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylamino)benzoic acid

2-(1,3-benzodioxol-5-ylamino)benzoic acid (PubChem CID 643226) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)benzoic acid
PubChem CID643226
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name2-(1,3-benzodioxol-5-ylamino)benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11NO4/c16-14(17)10-3-1-2-4-11(10)15-9-5-6-12-13(7-9)19-8-18-12/h1-7,15H,8H2,(H,16,17)
InChIKeySZNBYURCUPNFSH-UHFFFAOYSA-N
XLogP2.86
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)benzamide
CID 30887113
2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84555022
2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
CID 70125837
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-anilinobenzoate
CID 7857692
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid
CID 62514114
1-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 82536487
N-(1,3-benzodioxol-5-yl)-2-[(2,2-diphenylacetyl)amino]benzamide
CID 2559897
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931596
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2-chlorobenzamide
CID 113050240

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)benzoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)benzoic acid (CID 643226) is 2-(1,3-benzodioxol-5-ylamino)benzoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)benzoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)benzoic acid is O=C(O)c1ccccc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)benzoic acid?
The InChIKey is SZNBYURCUPNFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-14(17)10-3-1-2-4-11(10)15-9-5-6-12-13(7-9)19-8-18-12/h1-7,15H,8H2,(H,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)benzoic acid?
2-(1,3-benzodioxol-5-ylamino)benzoic acid has a molecular weight of 257.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)benzoic acid is sourced from PubChem (CID 643226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).