(9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

C20H20N2O2 — CID 917143

IUPAC(9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESC[C@@H]1CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32
InChIInChI=1S/C20H20N2O2/c1-13-11-20(2,3)21-12-18(17-6-4-5-16(13)19(17)21)14-7-9-15(10-8-14)22(23)24/h4-10,12-13H,11H2,1-3H3/t13-/m1/s1
InChIKeyCDJZBNLNZJQXBJ-CYBMUJFWSA-N
MW320.39 g/mol
LogP5.46
Rot. Bonds2

About (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene

(9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (PubChem CID 917143) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.

Molecular Properties

Compound Name(9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
PubChem CID917143
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
SMILESC[C@@H]1CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32
InChIInChI=1S/C20H20N2O2/c1-13-11-20(2,3)21-12-18(17-6-4-5-16(13)19(17)21)14-7-9-15(10-8-14)22(23)24/h4-10,12-13H,11H2,1-3H3/t13-/m1/s1
InChIKeyCDJZBNLNZJQXBJ-CYBMUJFWSA-N
XLogP5.46
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The IUPAC name of (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene (CID 917143) is (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene.
What is the SMILES notation for (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The canonical SMILES for (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is C[C@@H]1CC(C)(C)n2cc(-c3ccc([N+](=O)[O-])cc3)c3cccc1c32.
What is the InChIKey of (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
The InChIKey is CDJZBNLNZJQXBJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13-11-20(2,3)21-12-18(17-6-4-5-16(13)19(17)21)14-7-9-15(10-8-14)22(23)24/h4-10,12-13H,11H2,1-3H3/t13-/m1/s1.
What are the key properties of (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene?
(9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene has a molecular weight of 320.39 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9,11,11-trimethyl-3-(4-nitrophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene is sourced from PubChem (CID 917143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).