2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C9H10O2 — CID 11228886

IUPAC2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C9H10O2/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,1-2H3
InChIKeyXLTSBDOZTUSCMX-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.28
Rot. Bonds1

About 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione

2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11228886) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID11228886
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=CC(=O)C=CC1=O
InChIInChI=1S/C9H10O2/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,1-2H3
InChIKeyXLTSBDOZTUSCMX-UHFFFAOYSA-N
XLogP1.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 11228886) is 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is CC(C)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is XLTSBDOZTUSCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,1-2H3.
What are the key properties of 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
2-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 150.18 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11228886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).