4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal

C7H9N5O11 — CID 71369173

IUPAC4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal
SMILESCC(CC(C=O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H9N5O11/c1-6(8(14)15,9(16)17)2-5(4-13)3-7(10(18)19,11(20)21)12(22)23/h4-5H,2-3H2,1H3
InChIKeyNFHIILHSGLJFLK-UHFFFAOYSA-N
MW339.17 g/mol
LogP-0.66
Rot. Bonds10

About 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal

4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal (PubChem CID 71369173) has the molecular formula C7H9N5O11 and a molecular weight of 339.17 g/mol. Its IUPAC name is 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal.

Molecular Properties

Compound Name4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal
PubChem CID71369173
Molecular FormulaC7H9N5O11
Molecular Weight339.17 g/mol
Exact Mass339.03
IUPAC Name4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal
SMILESCC(CC(C=O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H9N5O11/c1-6(8(14)15,9(16)17)2-5(4-13)3-7(10(18)19,11(20)21)12(22)23/h4-5H,2-3H2,1H3
InChIKeyNFHIILHSGLJFLK-UHFFFAOYSA-N
XLogP-0.66
TPSA232.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.17
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal 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 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal?
The IUPAC name of 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal (CID 71369173) is 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal.
What is the SMILES notation for 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal?
The canonical SMILES for 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal is CC(CC(C=O)CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal?
The InChIKey is NFHIILHSGLJFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O11/c1-6(8(14)15,9(16)17)2-5(4-13)3-7(10(18)19,11(20)21)12(22)23/h4-5H,2-3H2,1H3.
What are the key properties of 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal?
4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal has a molecular weight of 339.17 g/mol, XLogP of -0.66, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dinitro-2-(2,2,2-trinitroethyl)pentanal is sourced from PubChem (CID 71369173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).