5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid

C17H15NO6 — CID 28671037

IUPAC5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCCO3)cc(C(=O)O)c1O
InChIInChI=1S/C17H15NO6/c1-9-6-11(8-12(15(9)19)17(21)22)18-16(20)10-2-3-13-14(7-10)24-5-4-23-13/h2-3,6-8,19H,4-5H2,1H3,(H,18,20)(H,21,22)
InChIKeyVSGZLAXKPALQSI-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.42
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid

5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid (PubChem CID 28671037) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid
PubChem CID28671037
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCCO3)cc(C(=O)O)c1O
InChIInChI=1S/C17H15NO6/c1-9-6-11(8-12(15(9)19)17(21)22)18-16(20)10-2-3-13-14(7-10)24-5-4-23-13/h2-3,6-8,19H,4-5H2,1H3,(H,18,20)(H,21,22)
InChIKeyVSGZLAXKPALQSI-UHFFFAOYSA-N
XLogP2.42
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 54159306
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5346241
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
4-fluoro-N-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 3457663
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
5-[(3,5-diethoxybenzoyl)amino]-2-hydroxy-3-methylbenzoic acid
CID 28675077
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid (CID 28671037) is 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid is Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)cc(C(=O)O)c1O.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid?
The InChIKey is VSGZLAXKPALQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-9-6-11(8-12(15(9)19)17(21)22)18-16(20)10-2-3-13-14(7-10)24-5-4-23-13/h2-3,6-8,19H,4-5H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid?
5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid has a molecular weight of 329.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 28671037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).