2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid

C16H15NO4 — CID 62514114

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc3c(c2)OCCO3)c(C(=O)O)c1
InChIInChI=1S/C16H15NO4/c1-10-2-4-13(12(8-10)16(18)19)17-11-3-5-14-15(9-11)21-7-6-20-14/h2-5,8-9,17H,6-7H2,1H3,(H,18,19)
InChIKeyUQZHBSNNHYXNET-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.21
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid (PubChem CID 62514114) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid
PubChem CID62514114
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc3c(c2)OCCO3)c(C(=O)O)c1
InChIInChI=1S/C16H15NO4/c1-10-2-4-13(12(8-10)16(18)19)17-11-3-5-14-15(9-11)21-7-6-20-14/h2-5,8-9,17H,6-7H2,1H3,(H,18,19)
InChIKeyUQZHBSNNHYXNET-UHFFFAOYSA-N
XLogP3.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-5-methylbenzoic acid
CID 171703682
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
2-(3-chloro-4-fluoroanilino)-5-methylbenzoic acid
CID 63537148
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
2-(3-acetamidoanilino)-5-methylbenzoic acid
CID 62515495
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2,5-dimethylanilino)pyridine-2-carboxamide
CID 109198075
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-pyridinyl]-4-methylbenzamide
CID 113021649
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51160449
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylanilino)pyridine-3-carboxamide
CID 109162603
N-(1,3-benzodioxol-5-yl)-2-hydroxy-5-methylbenzamide
CID 16573543
5-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-4-carboxylic acid
CID 114919156

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid (CID 62514114) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid is Cc1ccc(Nc2ccc3c(c2)OCCO3)c(C(=O)O)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid?
The InChIKey is UQZHBSNNHYXNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-2-4-13(12(8-10)16(18)19)17-11-3-5-14-15(9-11)21-7-6-20-14/h2-5,8-9,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-methylbenzoic acid is sourced from PubChem (CID 62514114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).