2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane

C12H20N4O4 — CID 535412

IUPAC2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCCC1(CC)N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3
InChIInChI=1S/C12H20N4O4/c1-3-12(4-2)13-6-10(15(17)18)5-11(8-13,16(19)20)9-14(12)7-10/h3-9H2,1-2H3
InChIKeyCKIXREVZFNDNSR-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.57
Rot. Bonds4

About 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane

2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (PubChem CID 535412) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
PubChem CID535412
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCCC1(CC)N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3
InChIInChI=1S/C12H20N4O4/c1-3-12(4-2)13-6-10(15(17)18)5-11(8-13,16(19)20)9-14(12)7-10/h3-9H2,1-2H3
InChIKeyCKIXREVZFNDNSR-UHFFFAOYSA-N
XLogP0.57
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (CID 535412) is 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is CCC1(CC)N2CC3([N+](=O)[O-])CN1CC([N+](=O)[O-])(C2)C3.
What is the InChIKey of 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The InChIKey is CKIXREVZFNDNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-3-12(4-2)13-6-10(15(17)18)5-11(8-13,16(19)20)9-14(12)7-10/h3-9H2,1-2H3.
What are the key properties of 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane has a molecular weight of 284.32 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 535412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).