7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione

C14H11FN2O2 — CID 122596433

IUPAC7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione
SMILESCC(C)n1cc2c(n1)C(=O)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C14H11FN2O2/c1-7(2)17-6-11-9-4-3-8(15)5-10(9)13(18)14(19)12(11)16-17/h3-7H,1-2H3
InChIKeyFDKJZGNGVVJJFI-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.65
Rot. Bonds1

About 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione

7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione (PubChem CID 122596433) has the molecular formula C14H11FN2O2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione.

Molecular Properties

Compound Name7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione
PubChem CID122596433
Molecular FormulaC14H11FN2O2
Molecular Weight258.25 g/mol
Exact Mass258.08
IUPAC Name7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione
SMILESCC(C)n1cc2c(n1)C(=O)C(=O)c1cc(F)ccc1-2
InChIInChI=1S/C14H11FN2O2/c1-7(2)17-6-11-9-4-3-8(15)5-10(9)13(18)14(19)12(11)16-17/h3-7H,1-2H3
InChIKeyFDKJZGNGVVJJFI-UHFFFAOYSA-N
XLogP2.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione?
The IUPAC name of 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione (CID 122596433) is 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione.
What is the SMILES notation for 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione?
The canonical SMILES for 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione is CC(C)n1cc2c(n1)C(=O)C(=O)c1cc(F)ccc1-2.
What is the InChIKey of 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione?
The InChIKey is FDKJZGNGVVJJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2/c1-7(2)17-6-11-9-4-3-8(15)5-10(9)13(18)14(19)12(11)16-17/h3-7H,1-2H3.
What are the key properties of 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione?
7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione has a molecular weight of 258.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-propan-2-ylbenzo[e]indazole-4,5-dione is sourced from PubChem (CID 122596433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).