cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid

C9H8O4 — CID 67642756

IUPACcyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid
SMILESC=CC(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-2-3(4)5/h1-4H;2H,1H2,(H,4,5)
InChIKeyCZVVYQGSYVSQHS-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.51
Rot. Bonds1

About cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid

cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid (PubChem CID 67642756) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid
PubChem CID67642756
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Namecyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid
SMILESC=CC(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-2-3(4)5/h1-4H;2H,1H2,(H,4,5)
InChIKeyCZVVYQGSYVSQHS-UHFFFAOYSA-N
XLogP0.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid (CID 67642756) is cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid is C=CC(=O)O.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid?
The InChIKey is CZVVYQGSYVSQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C3H4O2/c7-5-1-2-6(8)4-3-5;1-2-3(4)5/h1-4H;2H,1H2,(H,4,5).
What are the key properties of cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid?
cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid is sourced from PubChem (CID 67642756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).