2,2-bis(3,3-dinitrobutyl)oxasilinane

C12H22N4O9Si — CID 23342719

IUPAC2,2-bis(3,3-dinitrobutyl)oxasilinane
SMILESCC(CC[Si]1(CCC(C)([N+](=O)[O-])[N+](=O)[O-])CCCCO1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H22N4O9Si/c1-11(13(17)18,14(19)20)5-9-26(8-4-3-7-25-26)10-6-12(2,15(21)22)16(23)24/h3-10H2,1-2H3
InChIKeyFLYKLSKBJGAYOO-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.06
Rot. Bonds10

About 2,2-bis(3,3-dinitrobutyl)oxasilinane

2,2-bis(3,3-dinitrobutyl)oxasilinane (PubChem CID 23342719) has the molecular formula C12H22N4O9Si and a molecular weight of 394.41 g/mol. Its IUPAC name is 2,2-bis(3,3-dinitrobutyl)oxasilinane.

Molecular Properties

Compound Name2,2-bis(3,3-dinitrobutyl)oxasilinane
PubChem CID23342719
Molecular FormulaC12H22N4O9Si
Molecular Weight394.41 g/mol
Exact Mass394.12
IUPAC Name2,2-bis(3,3-dinitrobutyl)oxasilinane
SMILESCC(CC[Si]1(CCC(C)([N+](=O)[O-])[N+](=O)[O-])CCCCO1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H22N4O9Si/c1-11(13(17)18,14(19)20)5-9-26(8-4-3-7-25-26)10-6-12(2,15(21)22)16(23)24/h3-10H2,1-2H3
InChIKeyFLYKLSKBJGAYOO-UHFFFAOYSA-N
XLogP2.06
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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(3,3-dinitrobutyl)oxasilinane?
The IUPAC name of 2,2-bis(3,3-dinitrobutyl)oxasilinane (CID 23342719) is 2,2-bis(3,3-dinitrobutyl)oxasilinane.
What is the SMILES notation for 2,2-bis(3,3-dinitrobutyl)oxasilinane?
The canonical SMILES for 2,2-bis(3,3-dinitrobutyl)oxasilinane is CC(CC[Si]1(CCC(C)([N+](=O)[O-])[N+](=O)[O-])CCCCO1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-bis(3,3-dinitrobutyl)oxasilinane?
The InChIKey is FLYKLSKBJGAYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O9Si/c1-11(13(17)18,14(19)20)5-9-26(8-4-3-7-25-26)10-6-12(2,15(21)22)16(23)24/h3-10H2,1-2H3.
What are the key properties of 2,2-bis(3,3-dinitrobutyl)oxasilinane?
2,2-bis(3,3-dinitrobutyl)oxasilinane has a molecular weight of 394.41 g/mol, XLogP of 2.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,3-dinitrobutyl)oxasilinane is sourced from PubChem (CID 23342719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).