benzene-1,2-diol;phthalic acid

C14H12O6 — CID 160861167

IUPACbenzene-1,2-diol;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.Oc1ccccc1O
InChIInChI=1S/C8H6O4.C6H6O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-4H,(H,9,10)(H,11,12);1-4,7-8H
InChIKeySKMSHICNCDSZRG-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.18
Rot. Bonds2

About benzene-1,2-diol;phthalic acid

benzene-1,2-diol;phthalic acid (PubChem CID 160861167) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is benzene-1,2-diol;phthalic acid.

Molecular Properties

Compound Namebenzene-1,2-diol;phthalic acid
PubChem CID160861167
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Namebenzene-1,2-diol;phthalic acid
SMILESO=C(O)c1ccccc1C(=O)O.Oc1ccccc1O
InChIInChI=1S/C8H6O4.C6H6O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-4H,(H,9,10)(H,11,12);1-4,7-8H
InChIKeySKMSHICNCDSZRG-UHFFFAOYSA-N
XLogP2.18
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.18
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'}

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Related Compounds

hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184
phthalic acid;hydrobromide
CID 71236392
2-hydroxybenzoic acid;silver
CID 87326670
bis(2-hydroxybenzoic acid);sulfane
CID 172742301
gadolinium;tris(2-hydroxybenzoic acid)
CID 135122115
CID 87183669
CID 87183669
2-hydroxybenzoic acid;hydrobromide
CID 70122828
chromium;2-hydroxybenzoic acid
CID 87079476
2-hydroxybenzoic acid;praseodymium
CID 87786006
2-hydroxybenzoic acid;bis(yttrium)
CID 20697161
hydride;phthalic acid;rubidium(1+)
CID 173256629

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;phthalic acid?
The IUPAC name of benzene-1,2-diol;phthalic acid (CID 160861167) is benzene-1,2-diol;phthalic acid.
What is the SMILES notation for benzene-1,2-diol;phthalic acid?
The canonical SMILES for benzene-1,2-diol;phthalic acid is O=C(O)c1ccccc1C(=O)O.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;phthalic acid?
The InChIKey is SKMSHICNCDSZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H6O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-3-1-2-4-6(5)8/h1-4H,(H,9,10)(H,11,12);1-4,7-8H.
What are the key properties of benzene-1,2-diol;phthalic acid?
benzene-1,2-diol;phthalic acid has a molecular weight of 276.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;phthalic acid is sourced from PubChem (CID 160861167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).