6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane

C17H22N4O4 — CID 1416021

IUPAC6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCc1cccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)c1
InChIInChI=1S/C17H22N4O4/c1-12-5-4-6-13(7-12)14-18-8-16(20(22)23)9-19(14)11-17(10-18,21(24)25)15(16,2)3/h4-7,14H,8-11H2,1-3H3
InChIKeyKHEUKJOESHVJMB-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.70
Rot. Bonds3

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

6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (PubChem CID 1416021) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
PubChem CID1416021
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCc1cccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)c1
InChIInChI=1S/C17H22N4O4/c1-12-5-4-6-13(7-12)14-18-8-16(20(22)23)9-19(14)11-17(10-18,21(24)25)15(16,2)3/h4-7,14H,8-11H2,1-3H3
InChIKeyKHEUKJOESHVJMB-UHFFFAOYSA-N
XLogP1.70
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.70
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-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (CID 1416021) is 6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is Cc1cccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)c1.
What is the InChIKey of 6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The InChIKey is KHEUKJOESHVJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-12-5-4-6-13(7-12)14-18-8-16(20(22)23)9-19(14)11-17(10-18,21(24)25)15(16,2)3/h4-7,14H,8-11H2,1-3H3.
What are the key properties of 6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane has a molecular weight of 346.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-(3-methylphenyl)-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 1416021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).