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

C19H16Cl2N2O3 — CID 126406113

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

(1R,2R,6S,7R)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126406113) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(3,5-dichloro-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-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126406113
• Molecular Formula: C19H16Cl2N2O3
• Molecular Weight: 391.25 g/mol
• Exact Mass: 390.05
• IUPAC Name: (1R,2R,6S,7R)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: C=CCOc1c(Cl)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Cl
• InChI: InChI=1S/C19H16Cl2N2O3/c1-2-5-26-17-13(20)6-10(7-14(17)21)9-22-23-18(24)15-11-3-4-12(8-11)16(15)19(23)25/h2-4,6-7,9,11-12,15-16H,1,5,8H2/t11-,12-,15-,16+/m0/s1
• InChIKey: BKRZFTKNRZVLME-GVAFMPQTSA-N
• XLogP: 3.70
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.25
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(3,5-dichloro-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-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126406113) is (1R,2R,6S,7R)-4-[(3,5-dichloro-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-[(3,5-dichloro-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-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCOc1c(Cl)cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Cl.

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

The InChIKey is BKRZFTKNRZVLME-GVAFMPQTSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-2-5-26-17-13(20)6-10(7-14(17)21)9-22-23-18(24)15-11-3-4-12(8-11)16(15)19(23)25/h2-4,6-7,9,11-12,15-16H,1,5,8H2/t11-,12-,15-,16+/m0/s1.

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

(1R,2R,6S,7R)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 391.25 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-4-[(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126406113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).