(1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H17N3O5 — CID 126410400

About (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126410400) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126410400
• Molecular Formula: C19H17N3O5
• Molecular Weight: 367.36 g/mol
• Exact Mass: 367.12
• IUPAC Name: (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: C=CCOc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H17N3O5/c1-2-7-27-15-6-3-11(8-14(15)22(25)26)10-20-21-18(23)16-12-4-5-13(9-12)17(16)19(21)24/h2-6,8,10,12-13,16-17H,1,7,9H2/t12-,13-,16-,17+/m0/s1
• InChIKey: JCGFZFDHORDCFI-MGBSGCIJSA-N
• XLogP: 2.30
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.36
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126410400) is (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCOc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-].

What is the InChIKey of (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is JCGFZFDHORDCFI-MGBSGCIJSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-2-7-27-15-6-3-11(8-14(15)22(25)26)10-20-21-18(23)16-12-4-5-13(9-12)17(16)19(21)24/h2-6,8,10,12-13,16-17H,1,7,9H2/t12-,13-,16-,17+/m0/s1.

What are the key properties of (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 367.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126410400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).