benzene-1,2,4-triol;benzoic acid

C13H12O5 — CID 161265651

IUPACbenzene-1,2,4-triol;benzoic acid
SMILESO=C(O)c1ccccc1.Oc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O2.C6H6O3/c8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(9)3-4/h1-5H,(H,8,9);1-3,7-9H
InChIKeyVDDKBTWIVYNMLT-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.19
Rot. Bonds1

About benzene-1,2,4-triol;benzoic acid

benzene-1,2,4-triol;benzoic acid (PubChem CID 161265651) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is benzene-1,2,4-triol;benzoic acid.

Molecular Properties

Compound Namebenzene-1,2,4-triol;benzoic acid
PubChem CID161265651
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Namebenzene-1,2,4-triol;benzoic acid
SMILESO=C(O)c1ccccc1.Oc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O2.C6H6O3/c8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(9)3-4/h1-5H,(H,8,9);1-3,7-9H
InChIKeyVDDKBTWIVYNMLT-UHFFFAOYSA-N
XLogP2.19
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.19
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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

benzene-1,4-diol;benzoic acid
CID 67019242
benzene-1,3-diol;benzoic acid
CID 53446063
benzene-1,3,5-triol;benzoic acid
CID 71381756
benzene;3,4-dihydroxybenzoic acid
CID 175073097
benzene-1,2,4,5-tetrol;benzoic acid;formic acid
CID 173061475
benzoic acid;trihydrate
CID 157398339
benzoic acid;chromium
CID 139063467
benzoic acid;zirconium
CID 173089080
CID 87090637
CID 87090637
CID 87293530
CID 87293530
cyclodecapentaenecarboxylic acid;methane
CID 162272407
benzoic acid;λ2-plumbane
CID 174927932

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-triol;benzoic acid?
The IUPAC name of benzene-1,2,4-triol;benzoic acid (CID 161265651) is benzene-1,2,4-triol;benzoic acid.
What is the SMILES notation for benzene-1,2,4-triol;benzoic acid?
The canonical SMILES for benzene-1,2,4-triol;benzoic acid is O=C(O)c1ccccc1.Oc1ccc(O)c(O)c1.
What is the InChIKey of benzene-1,2,4-triol;benzoic acid?
The InChIKey is VDDKBTWIVYNMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H6O3/c8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(9)3-4/h1-5H,(H,8,9);1-3,7-9H.
What are the key properties of benzene-1,2,4-triol;benzoic acid?
benzene-1,2,4-triol;benzoic acid has a molecular weight of 248.23 g/mol, XLogP of 2.19, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-triol;benzoic acid is sourced from PubChem (CID 161265651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).