benzene-1,4-diol;propan-2-one

C9H12O3 — CID 70503391

IUPACbenzene-1,4-diol;propan-2-one
SMILESCC(C)=O.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C3H6O/c7-5-1-2-6(8)4-3-5;1-3(2)4/h1-4,7-8H;1-2H3
InChIKeyKJCDXDTWIHMZIC-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.69
Rot. Bonds

About benzene-1,4-diol;propan-2-one

benzene-1,4-diol;propan-2-one (PubChem CID 70503391) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is benzene-1,4-diol;propan-2-one.

Molecular Properties

Compound Namebenzene-1,4-diol;propan-2-one
PubChem CID70503391
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namebenzene-1,4-diol;propan-2-one
SMILESCC(C)=O.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C3H6O/c7-5-1-2-6(8)4-3-5;1-3(2)4/h1-4,7-8H;1-2H3
InChIKeyKJCDXDTWIHMZIC-UHFFFAOYSA-N
XLogP1.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;propan-2-one?
The IUPAC name of benzene-1,4-diol;propan-2-one (CID 70503391) is benzene-1,4-diol;propan-2-one.
What is the SMILES notation for benzene-1,4-diol;propan-2-one?
The canonical SMILES for benzene-1,4-diol;propan-2-one is CC(C)=O.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;propan-2-one?
The InChIKey is KJCDXDTWIHMZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C3H6O/c7-5-1-2-6(8)4-3-5;1-3(2)4/h1-4,7-8H;1-2H3.
What are the key properties of benzene-1,4-diol;propan-2-one?
benzene-1,4-diol;propan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;propan-2-one is sourced from PubChem (CID 70503391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).