(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H14N2O4 — CID 11870018

IUPAC(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H14N2O4/c19-15-13-9-4-5-10(7-6-9)14(13)16(20)17(15)11-2-1-3-12(8-11)18(21)22/h1-5,8-10,13-14H,6-7H2/t9-,10+,13-,14-/m0/s1
InChIKeyFRSVFUDGZCTKMB-DJBIQUGXSA-N
MW298.30 g/mol
LogP2.30
Rot. Bonds2

About (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 11870018) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID11870018
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H14N2O4/c19-15-13-9-4-5-10(7-6-9)14(13)16(20)17(15)11-2-1-3-12(8-11)18(21)22/h1-5,8-10,13-14H,6-7H2/t9-,10+,13-,14-/m0/s1
InChIKeyFRSVFUDGZCTKMB-DJBIQUGXSA-N
XLogP2.30
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

(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,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(1S,2S,6R,7R)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7371543
(1S,2S,6R,7S)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1313242
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539647
(1R,2R,6S,7R)-10-cyclohexylidene-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100822716
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
CID 2925100
(1R,2R,6S,7R)-4-(3-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081428
(1R,2R,6R,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100868867

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 11870018) is (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is FRSVFUDGZCTKMB-DJBIQUGXSA-N. The full InChI is InChI=1S/C16H14N2O4/c19-15-13-9-4-5-10(7-6-9)14(13)16(20)17(15)11-2-1-3-12(8-11)18(21)22/h1-5,8-10,13-14H,6-7H2/t9-,10+,13-,14-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 298.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 11870018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).