(1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C17H15N3O6 — CID 87491738

IUPAC(1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O6/c21-16-14-10-1-2-11(13-6-12(10)13)15(14)17(22)18(16)7-3-8(19(23)24)5-9(4-7)20(25)26/h3-5,10-15H,1-2,6H2/t10-,11+,12-,13+,14-,15+
InChIKeySVFGMYZDVDVQLS-KRXYVZHUSA-N
MW357.32 g/mol
LogP2.28
Rot. Bonds3

About (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 87491738) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID87491738
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name(1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O6/c21-16-14-10-1-2-11(13-6-12(10)13)15(14)17(22)18(16)7-3-8(19(23)24)5-9(4-7)20(25)26/h3-5,10-15H,1-2,6H2/t10-,11+,12-,13+,14-,15+
InChIKeySVFGMYZDVDVQLS-KRXYVZHUSA-N
XLogP2.28
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.28
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R,7R,8S,10R)-4-(3,5-dibromophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544946
(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544064
(1R,2S,6S,7R,8S,9S)-8,9-dibromo-4-[4-(4-nitrophenyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277845
4-(4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2829574
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544955
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(1R,2R,6S,7S,8S,10R)-4-(3-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68542080
4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68546443
(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544159
(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69106197

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 87491738) is (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is O=C1[C@@H]2[C@@H]3CC[C@@H]([C@@H]4C[C@@H]43)[C@@H]2C(=O)N1c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is SVFGMYZDVDVQLS-KRXYVZHUSA-N. The full InChI is InChI=1S/C17H15N3O6/c21-16-14-10-1-2-11(13-6-12(10)13)15(14)17(22)18(16)7-3-8(19(23)24)5-9(4-7)20(25)26/h3-5,10-15H,1-2,6H2/t10-,11+,12-,13+,14-,15+.
What are the key properties of (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 357.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8S,10R)-4-(3,5-dinitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 87491738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).