2,2-bis(2,2-dinitropropyl)propanedial

C9H12N4O10 — CID 173206401

IUPAC2,2-bis(2,2-dinitropropyl)propanedial
SMILESCC(CC(C=O)(C=O)CC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H12N4O10/c1-7(10(16)17,11(18)19)3-9(5-14,6-15)4-8(2,12(20)21)13(22)23/h5-6H,3-4H2,1-2H3
InChIKeyKKYINFGUPJFSKH-UHFFFAOYSA-N
MW336.21 g/mol
LogP-0.31
Rot. Bonds10

About 2,2-bis(2,2-dinitropropyl)propanedial

2,2-bis(2,2-dinitropropyl)propanedial (PubChem CID 173206401) has the molecular formula C9H12N4O10 and a molecular weight of 336.21 g/mol. Its IUPAC name is 2,2-bis(2,2-dinitropropyl)propanedial.

Molecular Properties

Compound Name2,2-bis(2,2-dinitropropyl)propanedial
PubChem CID173206401
Molecular FormulaC9H12N4O10
Molecular Weight336.21 g/mol
Exact Mass336.06
IUPAC Name2,2-bis(2,2-dinitropropyl)propanedial
SMILESCC(CC(C=O)(C=O)CC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H12N4O10/c1-7(10(16)17,11(18)19)3-9(5-14,6-15)4-8(2,12(20)21)13(22)23/h5-6H,3-4H2,1-2H3
InChIKeyKKYINFGUPJFSKH-UHFFFAOYSA-N
XLogP-0.31
TPSA206.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2,2-bis(2,2-dinitropropyl)propanedial?
The IUPAC name of 2,2-bis(2,2-dinitropropyl)propanedial (CID 173206401) is 2,2-bis(2,2-dinitropropyl)propanedial.
What is the SMILES notation for 2,2-bis(2,2-dinitropropyl)propanedial?
The canonical SMILES for 2,2-bis(2,2-dinitropropyl)propanedial is CC(CC(C=O)(C=O)CC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-bis(2,2-dinitropropyl)propanedial?
The InChIKey is KKYINFGUPJFSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O10/c1-7(10(16)17,11(18)19)3-9(5-14,6-15)4-8(2,12(20)21)13(22)23/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,2-bis(2,2-dinitropropyl)propanedial?
2,2-bis(2,2-dinitropropyl)propanedial has a molecular weight of 336.21 g/mol, XLogP of -0.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2-dinitropropyl)propanedial is sourced from PubChem (CID 173206401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).