3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione

C14H12N2O3 — CID 91972714

IUPAC3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione
SMILESCC(C)c1nc2c(n1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H12N2O3/c1-7(2)14-15-10-11(16(14)19)13(18)9-6-4-3-5-8(9)12(10)17/h3-7,19H,1-2H3
InChIKeyIDBCYOWDOPRTOT-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.02
Rot. Bonds1

About 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione

3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione (PubChem CID 91972714) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione
PubChem CID91972714
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione
SMILESCC(C)c1nc2c(n1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H12N2O3/c1-7(2)14-15-10-11(16(14)19)13(18)9-6-4-3-5-8(9)12(10)17/h3-7,19H,1-2H3
InChIKeyIDBCYOWDOPRTOT-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione?
The IUPAC name of 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione (CID 91972714) is 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione is CC(C)c1nc2c(n1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione?
The InChIKey is IDBCYOWDOPRTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-7(2)14-15-10-11(16(14)19)13(18)9-6-4-3-5-8(9)12(10)17/h3-7,19H,1-2H3.
What are the key properties of 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione?
3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione has a molecular weight of 256.26 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-propan-2-ylbenzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 91972714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).