cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one

C14H10O5 — CID 159253818

IUPACcyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C1C=CC=CC(=O)C1=O.O=c1cccccc1O
InChIInChI=1S/C7H4O3.C7H6O2/c8-5-3-1-2-4-6(9)7(5)10;8-6-4-2-1-3-5-7(6)9/h1-4H;1-5H,(H,8,9)
InChIKeyKVQDUCYDDLFWBO-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.57
Rot. Bonds

About cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one

cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 159253818) has the molecular formula C14H10O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Namecyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID159253818
Molecular FormulaC14H10O5
Molecular Weight258.23 g/mol
Exact Mass258.05
IUPAC Namecyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=C1C=CC=CC(=O)C1=O.O=c1cccccc1O
InChIInChI=1S/C7H4O3.C7H6O2/c8-5-3-1-2-4-6(9)7(5)10;8-6-4-2-1-3-5-7(6)9/h1-4H;1-5H,(H,8,9)
InChIKeyKVQDUCYDDLFWBO-UHFFFAOYSA-N
XLogP0.57
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one 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

2-hydroxycyclohepta-2,4,6-trien-1-one;nickel(2+)
CID 23036585
sodium 2-hydroxycyclohepta-2,4,6-trien-1-one
CID 23036587
calcium;hydride;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 173366616
ethene;2-hydroxycyclohepta-2,4,6-trien-1-one
CID 88801051
dicopper;2-hydroxycyclohepta-2,4,6-trien-1-one;disulfate
CID 173011128
cyclodeca-2,4,6,8,10-pentaene-1,2-diol
CID 143742281
benzene-1,2-diol;hydrogen peroxide
CID 22924348
2-hydroxy-6-phenylcyclohepta-2,4,6-trien-1-one
CID 11019840
3-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
CID 123525175
cyclohexa-3,5-diene-1,2-dione;iron
CID 67784673
3-phenyldiazenylcyclohexa-3,5-diene-1,2-dione
CID 90841907
9-hydroxyphenanthrene-1,2-dione
CID 156698876

Frequently Asked Questions

What is the IUPAC name of cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one (CID 159253818) is cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one is O=C1C=CC=CC(=O)C1=O.O=c1cccccc1O.
What is the InChIKey of cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is KVQDUCYDDLFWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4O3.C7H6O2/c8-5-3-1-2-4-6(9)7(5)10;8-6-4-2-1-3-5-7(6)9/h1-4H;1-5H,(H,8,9).
What are the key properties of cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one?
cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 258.23 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-4,6-diene-1,2,3-trione;2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 159253818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).