[4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate

C12H20N8O14 — CID 2843141

IUPAC[4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate
SMILESO=[N+]([O-])OCCC(CN1CCN(CC(CCO[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])CC1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H20N8O14/c21-15(22)11(16(23)24,1-7-33-19(29)30)9-13-3-5-14(6-4-13)10-12(17(25)26,18(27)28)2-8-34-20(31)32/h1-10H2
InChIKeyWGCMNMWHQMUIGY-UHFFFAOYSA-N
MW500.33 g/mol
LogP-1.70
Rot. Bonds16

About [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate

[4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate (PubChem CID 2843141) has the molecular formula C12H20N8O14 and a molecular weight of 500.33 g/mol. Its IUPAC name is [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate.

Molecular Properties

Compound Name[4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate
PubChem CID2843141
Molecular FormulaC12H20N8O14
Molecular Weight500.33 g/mol
Exact Mass500.11
IUPAC Name[4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate
SMILESO=[N+]([O-])OCCC(CN1CCN(CC(CCO[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])CC1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H20N8O14/c21-15(22)11(16(23)24,1-7-33-19(29)30)9-13-3-5-14(6-4-13)10-12(17(25)26,18(27)28)2-8-34-20(31)32/h1-10H2
InChIKeyWGCMNMWHQMUIGY-UHFFFAOYSA-N
XLogP-1.70
TPSA283.78 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.33
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate?
The IUPAC name of [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate (CID 2843141) is [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate.
What is the SMILES notation for [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate?
The canonical SMILES for [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate is O=[N+]([O-])OCCC(CN1CCN(CC(CCO[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])CC1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate?
The InChIKey is WGCMNMWHQMUIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8O14/c21-15(22)11(16(23)24,1-7-33-19(29)30)9-13-3-5-14(6-4-13)10-12(17(25)26,18(27)28)2-8-34-20(31)32/h1-10H2.
What are the key properties of [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate?
[4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate has a molecular weight of 500.33 g/mol, XLogP of -1.70, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2-dinitro-4-nitrooxybutyl)piperazin-1-yl]-3,3-dinitrobutyl] nitrate is sourced from PubChem (CID 2843141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).