4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide

C14H15NO6 — CID 157213392

IUPAC4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide
SMILESCc1ccc(O)c(O)c1.NC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H7NO4.C7H8O2/c8-7(12)3-1-4(9)6(11)5(10)2-3;1-5-2-3-6(8)7(9)4-5/h1-2,9-11H,(H2,8,12);2-4,8-9H,1H3
InChIKeyASDIYVPXYQCZHD-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.31
Rot. Bonds1

About 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide

4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide (PubChem CID 157213392) has the molecular formula C14H15NO6 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide.

Molecular Properties

Compound Name4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide
PubChem CID157213392
Molecular FormulaC14H15NO6
Molecular Weight293.28 g/mol
Exact Mass293.09
IUPAC Name4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide
SMILESCc1ccc(O)c(O)c1.NC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H7NO4.C7H8O2/c8-7(12)3-1-4(9)6(11)5(10)2-3;1-5-2-3-6(8)7(9)4-5/h1-2,9-11H,(H2,8,12);2-4,8-9H,1H3
InChIKeyASDIYVPXYQCZHD-UHFFFAOYSA-N
XLogP1.31
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.28
LogP ≤ 51.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4-methylbenzene-1,2-diol);zirconium
CID 23558294
(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
CID 90791517
3-hydroxy-4,5-dimethylbenzamide
CID 130882471
N-(4-carbamoylphenyl)-N'-(2-hydroxy-4-methylphenyl)oxamide
CID 108530456
3-N-(2-hydroxy-4-methylphenyl)benzene-1,3-dicarboxamide
CID 30828617
3,4,5-trihydroxy-N'-(4-methylphenyl)benzohydrazide
CID 175951204
2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one
CID 59932058
3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 139649291
(3,4-dihydroxy-5-methylphenyl)-(4-methylphenyl)methanone
CID 129087324
3-tert-butyl-5-methylbenzamide
CID 59479391
potassium 2-hydroxy-5-methylbenzoate
CID 67847974
N-(2-chloro-5-methylphenyl)-3,4-dihydroxybenzamide
CID 103957548

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide?
The IUPAC name of 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide (CID 157213392) is 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide.
What is the SMILES notation for 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide?
The canonical SMILES for 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide is Cc1ccc(O)c(O)c1.NC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide?
The InChIKey is ASDIYVPXYQCZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C7H8O2/c8-7(12)3-1-4(9)6(11)5(10)2-3;1-5-2-3-6(8)7(9)4-5/h1-2,9-11H,(H2,8,12);2-4,8-9H,1H3.
What are the key properties of 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide?
4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide has a molecular weight of 293.28 g/mol, XLogP of 1.31, 1 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzene-1,2-diol;3,4,5-trihydroxybenzamide is sourced from PubChem (CID 157213392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).