1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene

C9F8N2O4 — CID 14570704

IUPAC1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene
SMILESO=[N+]([O-])C1(F)c2c(F)c(F)c(F)c(F)c2C(F)(F)C1(F)[N+](=O)[O-]
InChIInChI=1S/C9F8N2O4/c10-3-1-2(4(11)6(13)5(3)12)8(16,18(20)21)9(17,19(22)23)7(1,14)15
InChIKeyHJMWTUHTRMWTBS-UHFFFAOYSA-N
MW352.09 g/mol
LogP2.69
Rot. Bonds2

About 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene

1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene (PubChem CID 14570704) has the molecular formula C9F8N2O4 and a molecular weight of 352.09 g/mol. Its IUPAC name is 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene.

Molecular Properties

Compound Name1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene
PubChem CID14570704
Molecular FormulaC9F8N2O4
Molecular Weight352.09 g/mol
Exact Mass351.97
IUPAC Name1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene
SMILESO=[N+]([O-])C1(F)c2c(F)c(F)c(F)c(F)c2C(F)(F)C1(F)[N+](=O)[O-]
InChIInChI=1S/C9F8N2O4/c10-3-1-2(4(11)6(13)5(3)12)8(16,18(20)21)9(17,19(22)23)7(1,14)15
InChIKeyHJMWTUHTRMWTBS-UHFFFAOYSA-N
XLogP2.69
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.09
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene?
The IUPAC name of 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene (CID 14570704) is 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene.
What is the SMILES notation for 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene?
The canonical SMILES for 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene is O=[N+]([O-])C1(F)c2c(F)c(F)c(F)c(F)c2C(F)(F)C1(F)[N+](=O)[O-].
What is the InChIKey of 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene?
The InChIKey is HJMWTUHTRMWTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F8N2O4/c10-3-1-2(4(11)6(13)5(3)12)8(16,18(20)21)9(17,19(22)23)7(1,14)15.
What are the key properties of 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene?
1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene has a molecular weight of 352.09 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,4,5,6,7-octafluoro-2,3-dinitroindene is sourced from PubChem (CID 14570704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).