2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane

C18H24N4O4 — CID 1422606

IUPAC2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCCc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1
InChIInChI=1S/C18H24N4O4/c1-4-13-5-7-14(8-6-13)15-19-9-17(21(23)24)10-20(15)12-18(11-19,22(25)26)16(17,2)3/h5-8,15H,4,9-12H2,1-3H3
InChIKeyUNMNJGPKLLQNHB-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.95
Rot. Bonds4

About 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane

2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (PubChem CID 1422606) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
PubChem CID1422606
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCCc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1
InChIInChI=1S/C18H24N4O4/c1-4-13-5-7-14(8-6-13)15-19-9-17(21(23)24)10-20(15)12-18(11-19,22(25)26)16(17,2)3/h5-8,15H,4,9-12H2,1-3H3
InChIKeyUNMNJGPKLLQNHB-UHFFFAOYSA-N
XLogP1.95
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.95
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-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (CID 1422606) is 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is CCc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The InChIKey is UNMNJGPKLLQNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-4-13-5-7-14(8-6-13)15-19-9-17(21(23)24)10-20(15)12-18(11-19,22(25)26)16(17,2)3/h5-8,15H,4,9-12H2,1-3H3.
What are the key properties of 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane has a molecular weight of 360.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 1422606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).