2-(1,1-dinitropropyl)-3,3-dinitropentanal

C8H12N4O9 — CID 54063031

IUPAC2-(1,1-dinitropropyl)-3,3-dinitropentanal
SMILESCCC(C(C=O)C(CC)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H12N4O9/c1-3-7(9(14)15,10(16)17)6(5-13)8(4-2,11(18)19)12(20)21/h5-6H,3-4H2,1-2H3
InChIKeyQWKNSLYXOUAFJF-UHFFFAOYSA-N
MW308.20 g/mol
LogP0.12
Rot. Bonds9

About 2-(1,1-dinitropropyl)-3,3-dinitropentanal

2-(1,1-dinitropropyl)-3,3-dinitropentanal (PubChem CID 54063031) has the molecular formula C8H12N4O9 and a molecular weight of 308.20 g/mol. Its IUPAC name is 2-(1,1-dinitropropyl)-3,3-dinitropentanal.

Molecular Properties

Compound Name2-(1,1-dinitropropyl)-3,3-dinitropentanal
PubChem CID54063031
Molecular FormulaC8H12N4O9
Molecular Weight308.20 g/mol
Exact Mass308.06
IUPAC Name2-(1,1-dinitropropyl)-3,3-dinitropentanal
SMILESCCC(C(C=O)C(CC)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H12N4O9/c1-3-7(9(14)15,10(16)17)6(5-13)8(4-2,11(18)19)12(20)21/h5-6H,3-4H2,1-2H3
InChIKeyQWKNSLYXOUAFJF-UHFFFAOYSA-N
XLogP0.12
TPSA189.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 50.12
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': '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-(1,1-dinitropropyl)-3,3-dinitropentanal?
The IUPAC name of 2-(1,1-dinitropropyl)-3,3-dinitropentanal (CID 54063031) is 2-(1,1-dinitropropyl)-3,3-dinitropentanal.
What is the SMILES notation for 2-(1,1-dinitropropyl)-3,3-dinitropentanal?
The canonical SMILES for 2-(1,1-dinitropropyl)-3,3-dinitropentanal is CCC(C(C=O)C(CC)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-(1,1-dinitropropyl)-3,3-dinitropentanal?
The InChIKey is QWKNSLYXOUAFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O9/c1-3-7(9(14)15,10(16)17)6(5-13)8(4-2,11(18)19)12(20)21/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-(1,1-dinitropropyl)-3,3-dinitropentanal?
2-(1,1-dinitropropyl)-3,3-dinitropentanal has a molecular weight of 308.20 g/mol, XLogP of 0.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dinitropropyl)-3,3-dinitropentanal is sourced from PubChem (CID 54063031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).