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

C16H21ClN4O4+2 — CID 6985177

IUPAC2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C3c1ccccc1Cl
InChIInChI=1S/C16H19ClN4O4/c1-14(2)15(20(22)23)7-18-9-16(14,21(24)25)10-19(8-15)13(18)11-5-3-4-6-12(11)17/h3-6,13H,7-10H2,1-2H3/p+2
InChIKeyAYKKHIDHZMNXEN-UHFFFAOYSA-P
MW368.82 g/mol
LogP-0.79
Rot. Bonds3

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

2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane (PubChem CID 6985177) has the molecular formula C16H21ClN4O4+2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
PubChem CID6985177
Molecular FormulaC16H21ClN4O4+2
Molecular Weight368.82 g/mol
Exact Mass368.12
IUPAC Name2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane
SMILESCC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C3c1ccccc1Cl
InChIInChI=1S/C16H19ClN4O4/c1-14(2)15(20(22)23)7-18-9-16(14,21(24)25)10-19(8-15)13(18)11-5-3-4-6-12(11)17/h3-6,13H,7-10H2,1-2H3/p+2
InChIKeyAYKKHIDHZMNXEN-UHFFFAOYSA-P
XLogP-0.79
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane (CID 6985177) is 2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane is CC1(C)C2([N+](=O)[O-])C[NH+]3CC1([N+](=O)[O-])C[NH+](C2)C3c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane?
The InChIKey is AYKKHIDHZMNXEN-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H19ClN4O4/c1-14(2)15(20(22)23)7-18-9-16(14,21(24)25)10-19(8-15)13(18)11-5-3-4-6-12(11)17/h3-6,13H,7-10H2,1-2H3/p+2.
What are the key properties of 2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane?
2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane has a molecular weight of 368.82 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6,6-dimethyl-5,7-dinitro-1,3-diazoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 6985177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).