2,5-Cyclohexadienone

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Basic information

CAS: 5664-33-5
Standard SMILES: O=C1C=CCC=C1
InChIKey: WGHKKEJHRMUKDK-UHFFFAOYSA-N
Molecular formula: C6H6O
Average molar mass: 94.11 g/mol
Monoisotopic mass: 94.04186481

Names & identifiers

Preferred name: 2,5-Cyclohexadienone
IUPAC: cyclohexa-2,5-dien-1-one

Names & synonyms

2,5-Cyclohexadienone5664-33-5DTXSID20205212NSC 126900RefChem:82737DTXCID2012770337775-60-3cyclohexa-2,5-dien-1-one2,5-cyclohexadien-1-oneNSC1269002,5-CyclohexadieneoneSCHEMBL179067

Show more names

SCHEMBL1221734SCHEMBL4846547SCHEMBL6448080SCHEMBL16837107SCHEMBL18186755WGHKKEJHRMUKDK-UHFFFAOYSA-NNSC-126900

Database identifiers

CAS: 5664-33-5
PubChem CID: 138558
DTXSID: DTXSID20205212
Nikkaji: J303.193D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 117

Related reactions

1 records

New reaction record

HRID 2052609As reactantuspto-grants-1980_01

Compound notes

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