2,4,7-trinitrofluoren-9-one

C13H5N3O7 — CID 8521

IUPAC2,4,7-trinitrofluoren-9-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H
InChIKeyVHQGURIJMFPBKS-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.62
Rot. Bonds3

About 2,4,7-trinitrofluoren-9-one

2,4,7-trinitrofluoren-9-one (PubChem CID 8521) has the molecular formula C13H5N3O7 and a molecular weight of 315.20 g/mol. Its IUPAC name is 2,4,7-trinitrofluoren-9-one.

Molecular Properties

Compound Name2,4,7-trinitrofluoren-9-one
PubChem CID8521
Molecular FormulaC13H5N3O7
Molecular Weight315.20 g/mol
Exact Mass315.01
IUPAC Name2,4,7-trinitrofluoren-9-one
SMILESO=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChIInChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H
InChIKeyVHQGURIJMFPBKS-UHFFFAOYSA-N
XLogP2.62
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,7-trinitrofluoren-9-one?
The IUPAC name of 2,4,7-trinitrofluoren-9-one (CID 8521) is 2,4,7-trinitrofluoren-9-one.
What is the SMILES notation for 2,4,7-trinitrofluoren-9-one?
The canonical SMILES for 2,4,7-trinitrofluoren-9-one is O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-].
What is the InChIKey of 2,4,7-trinitrofluoren-9-one?
The InChIKey is VHQGURIJMFPBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N3O7/c17-13-9-3-6(14(18)19)1-2-8(9)12-10(13)4-7(15(20)21)5-11(12)16(22)23/h1-5H.
What are the key properties of 2,4,7-trinitrofluoren-9-one?
2,4,7-trinitrofluoren-9-one has a molecular weight of 315.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trinitrofluoren-9-one is sourced from PubChem (CID 8521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).