(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

C15H13N3O4 — CID 99734891

IUPAC(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESO=C1NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H13N3O4/c19-14-12-8-1-2-9(7-8)13(12)15(20)17(16-14)10-3-5-11(6-4-10)18(21)22/h1-6,8-9,12-13H,7H2,(H,16,19)/t8-,9-,12+,13-/m0/s1
InChIKeyKSKYUERSKUVUJX-NGERZBJRSA-N
MW299.29 g/mol
LogP1.41
Rot. Bonds2

About (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (PubChem CID 99734891) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
PubChem CID99734891
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESO=C1NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H13N3O4/c19-14-12-8-1-2-9(7-8)13(12)15(20)17(16-14)10-3-5-11(6-4-10)18(21)22/h1-6,8-9,12-13H,7H2,(H,16,19)/t8-,9-,12+,13-/m0/s1
InChIKeyKSKYUERSKUVUJX-NGERZBJRSA-N
XLogP1.41
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1R,2R,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 99734890
4-phenyl-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
CID 604683
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
(1R,2S,6R,7R)-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410470
(1R,2S,6S,7S)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110076
(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985
(4-nitrophenyl) 4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306574
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
4-(4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2829574
(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110068
(4-nitrophenyl)methyl (1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
CID 15939559
(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070333

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The IUPAC name of (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (CID 99734891) is (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.
What is the SMILES notation for (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The canonical SMILES for (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is O=C1NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The InChIKey is KSKYUERSKUVUJX-NGERZBJRSA-N. The full InChI is InChI=1S/C15H13N3O4/c19-14-12-8-1-2-9(7-8)13(12)15(20)17(16-14)10-3-5-11(6-4-10)18(21)22/h1-6,8-9,12-13H,7H2,(H,16,19)/t8-,9-,12+,13-/m0/s1.
What are the key properties of (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
(1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione has a molecular weight of 299.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8R)-4-(4-nitrophenyl)-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is sourced from PubChem (CID 99734891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).