3-methylbenzene-1,2-diol;oxalic acid

C9H10O6 — CID 174606670

IUPAC3-methylbenzene-1,2-diol;oxalic acid
SMILESCc1cccc(O)c1O.O=C(O)C(=O)O
InChIInChI=1S/C7H8O2.C2H2O4/c1-5-3-2-4-6(8)7(5)9;3-1(4)2(5)6/h2-4,8-9H,1H3;(H,3,4)(H,5,6)
InChIKeyVRUIGSCOLYYOGP-UHFFFAOYSA-N
MW214.17 g/mol
LogP0.56
Rot. Bonds

About 3-methylbenzene-1,2-diol;oxalic acid

3-methylbenzene-1,2-diol;oxalic acid (PubChem CID 174606670) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 3-methylbenzene-1,2-diol;oxalic acid.

Molecular Properties

Compound Name3-methylbenzene-1,2-diol;oxalic acid
PubChem CID174606670
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name3-methylbenzene-1,2-diol;oxalic acid
SMILESCc1cccc(O)c1O.O=C(O)C(=O)O
InChIInChI=1S/C7H8O2.C2H2O4/c1-5-3-2-4-6(8)7(5)9;3-1(4)2(5)6/h2-4,8-9H,1H3;(H,3,4)(H,5,6)
InChIKeyVRUIGSCOLYYOGP-UHFFFAOYSA-N
XLogP0.56
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylbenzene-1,2-diol
CID 135381405
sodium;3-methylbenzene-1,2-diol;chloride
CID 174915760
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
benzene-1,2,3-triol;1,2-xylene
CID 175355365
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
butane-2,2-diol;3-methylbenzene-1,2-diol
CID 174976791
bis(2,6-dimethylphenol);2-methylphenol;phenol
CID 67931850
bis(2-hydroxyethyl) benzene-1,4-dicarboxylate;3-methylbenzene-1,2-diol
CID 66700398
4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol
CID 174437033
2-[(2-hydroxy-3-methylphenyl)methyl]propanedioic acid
CID 170895438
2-methyl-6-trimethylsilylphenol
CID 58986838

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzene-1,2-diol;oxalic acid?
The IUPAC name of 3-methylbenzene-1,2-diol;oxalic acid (CID 174606670) is 3-methylbenzene-1,2-diol;oxalic acid.
What is the SMILES notation for 3-methylbenzene-1,2-diol;oxalic acid?
The canonical SMILES for 3-methylbenzene-1,2-diol;oxalic acid is Cc1cccc(O)c1O.O=C(O)C(=O)O.
What is the InChIKey of 3-methylbenzene-1,2-diol;oxalic acid?
The InChIKey is VRUIGSCOLYYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.C2H2O4/c1-5-3-2-4-6(8)7(5)9;3-1(4)2(5)6/h2-4,8-9H,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-methylbenzene-1,2-diol;oxalic acid?
3-methylbenzene-1,2-diol;oxalic acid has a molecular weight of 214.17 g/mol, XLogP of 0.56, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzene-1,2-diol;oxalic acid is sourced from PubChem (CID 174606670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).