2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal

C7H9FN4O9 — CID 173460104

IUPAC2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal
SMILESCC(CC(C=O)CC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H9FN4O9/c1-6(9(14)15,10(16)17)2-5(4-13)3-7(8,11(18)19)12(20)21/h4-5H,2-3H2,1H3
InChIKeyIHZFKGLVWQOGAJ-UHFFFAOYSA-N
MW312.17 g/mol
LogP0.03
Rot. Bonds9

About 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal

2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal (PubChem CID 173460104) has the molecular formula C7H9FN4O9 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal.

Molecular Properties

Compound Name2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal
PubChem CID173460104
Molecular FormulaC7H9FN4O9
Molecular Weight312.17 g/mol
Exact Mass312.04
IUPAC Name2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal
SMILESCC(CC(C=O)CC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H9FN4O9/c1-6(9(14)15,10(16)17)2-5(4-13)3-7(8,11(18)19)12(20)21/h4-5H,2-3H2,1H3
InChIKeyIHZFKGLVWQOGAJ-UHFFFAOYSA-N
XLogP0.03
TPSA189.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal?
The IUPAC name of 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal (CID 173460104) is 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal.
What is the SMILES notation for 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal?
The canonical SMILES for 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal is CC(CC(C=O)CC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal?
The InChIKey is IHZFKGLVWQOGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN4O9/c1-6(9(14)15,10(16)17)2-5(4-13)3-7(8,11(18)19)12(20)21/h4-5H,2-3H2,1H3.
What are the key properties of 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal?
2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal has a molecular weight of 312.17 g/mol, XLogP of 0.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal is sourced from PubChem (CID 173460104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).