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

C16H18Cl2N4O4 — CID 1420776

IUPAC2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N4O4/c1-14(2)15(21(23)24)6-19-8-16(14,22(25)26)9-20(7-15)13(19)11-4-3-10(17)5-12(11)18/h3-5,13H,6-9H2,1-2H3
InChIKeyKHDSXIJLOOFKLH-UHFFFAOYSA-N
MW401.25 g/mol
LogP2.69
Rot. Bonds3

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

2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (PubChem CID 1420776) has the molecular formula C16H18Cl2N4O4 and a molecular weight of 401.25 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
PubChem CID1420776
Molecular FormulaC16H18Cl2N4O4
Molecular Weight401.25 g/mol
Exact Mass400.07
IUPAC Name2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N4O4/c1-14(2)15(21(23)24)6-19-8-16(14,22(25)26)9-20(7-15)13(19)11-4-3-10(17)5-12(11)18/h3-5,13H,6-9H2,1-2H3
InChIKeyKHDSXIJLOOFKLH-UHFFFAOYSA-N
XLogP2.69
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 52.69
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-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane (CID 1420776) is 2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
The InChIKey is KHDSXIJLOOFKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O4/c1-14(2)15(21(23)24)6-19-8-16(14,22(25)26)9-20(7-15)13(19)11-4-3-10(17)5-12(11)18/h3-5,13H,6-9H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane?
2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane has a molecular weight of 401.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 1420776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).