2-chlorocyclohexa-2,5-diene-1,4-dione;hydron

C6H4ClO2+ — CID 174851627

IUPAC2-chlorocyclohexa-2,5-diene-1,4-dione;hydron
SMILESO=C1C=CC(=O)C(Cl)=C1.[H+]
InChIInChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H/p+1
InChIKeyWOGWYSWDBYCVDY-UHFFFAOYSA-O
MW143.55 g/mol
LogP0.93
Rot. Bonds

About 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron

2-chlorocyclohexa-2,5-diene-1,4-dione;hydron (PubChem CID 174851627) has the molecular formula C6H4ClO2+ and a molecular weight of 143.55 g/mol. Its IUPAC name is 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron.

Molecular Properties

Compound Name2-chlorocyclohexa-2,5-diene-1,4-dione;hydron
PubChem CID174851627
Molecular FormulaC6H4ClO2+
Molecular Weight143.55 g/mol
Exact Mass142.99
IUPAC Name2-chlorocyclohexa-2,5-diene-1,4-dione;hydron
SMILESO=C1C=CC(=O)C(Cl)=C1.[H+]
InChIInChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H/p+1
InChIKeyWOGWYSWDBYCVDY-UHFFFAOYSA-O
XLogP0.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.55
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron?
The IUPAC name of 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron (CID 174851627) is 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron.
What is the SMILES notation for 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron?
The canonical SMILES for 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron is O=C1C=CC(=O)C(Cl)=C1.[H+].
What is the InChIKey of 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron?
The InChIKey is WOGWYSWDBYCVDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H/p+1.
What are the key properties of 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron?
2-chlorocyclohexa-2,5-diene-1,4-dione;hydron has a molecular weight of 143.55 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorocyclohexa-2,5-diene-1,4-dione;hydron is sourced from PubChem (CID 174851627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).