4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione

C21H20N2O4 — CID 68542570

IUPAC4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
SMILESO=C1C2C3CCCC(CC3)C2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C21H20N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-7,10-13,18-19H,3-5,8-9H2
InChIKeyBNMAPFPUXAFXMK-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.06
Rot. Bonds2

About 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione

4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione (PubChem CID 68542570) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione.

Molecular Properties

Compound Name4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
PubChem CID68542570
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
SMILESO=C1C2C3CCCC(CC3)C2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C21H20N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-7,10-13,18-19H,3-5,8-9H2
InChIKeyBNMAPFPUXAFXMK-UHFFFAOYSA-N
XLogP4.06
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 166708410
2-(4-nitronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 68542712
(1R,2R,6S,7R)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23328214
(2S,6S,8S)-4-(4-nitronaphthalen-1-yl)-8-sulfanyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 59164770
(1R,2S,6R,7S,8S)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 68546791
(2S,6R)-4-(4-nitronaphthalen-1-yl)-8-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59164813
(1R,7S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 91585667
2-(4-nitronaphthalen-1-yl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91086298
(1R,6R,7S,9R)-9-hydroxy-4-(4-nitronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 58595650
(6S,7aR)-6-hydroxy-2-(4-nitronaphthalen-1-yl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 70682951
4-amino-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168700491
4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168689019

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione?
The IUPAC name of 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione (CID 68542570) is 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione.
What is the SMILES notation for 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione?
The canonical SMILES for 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione is O=C1C2C3CCCC(CC3)C2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione?
The InChIKey is BNMAPFPUXAFXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-20-18-12-4-3-5-13(9-8-12)19(18)21(25)22(20)16-10-11-17(23(26)27)15-7-2-1-6-14(15)16/h1-2,6-7,10-13,18-19H,3-5,8-9H2.
What are the key properties of 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione?
4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione has a molecular weight of 364.40 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione is sourced from PubChem (CID 68542570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).