6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane

C16H20N4O4 — CID 564005

IUPAC6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccc1
InChIInChI=1S/C16H20N4O4/c1-14(2)15(19(21)22)8-17-10-16(14,20(23)24)11-18(9-15)13(17)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKeyCQCUASFADUSHQL-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.39
Rot. Bonds3

About 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane

6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane (PubChem CID 564005) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane
PubChem CID564005
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccc1
InChIInChI=1S/C16H20N4O4/c1-14(2)15(19(21)22)8-17-10-16(14,20(23)24)11-18(9-15)13(17)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKeyCQCUASFADUSHQL-UHFFFAOYSA-N
XLogP1.39
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.39
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 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane (CID 564005) is 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane is CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccccc1.
What is the InChIKey of 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane?
The InChIKey is CQCUASFADUSHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-14(2)15(19(21)22)8-17-10-16(14,20(23)24)11-18(9-15)13(17)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3.
What are the key properties of 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane?
6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane has a molecular weight of 332.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5,7-dinitro-2-phenyl-1,3-diazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 564005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).