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

C19H18ClN3O5 — CID 126410585

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

(1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126410585) has the molecular formula C19H18ClN3O5 and a molecular weight of 403.82 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 126410585
• Molecular Formula: C19H18ClN3O5
• Molecular Weight: 403.82 g/mol
• Exact Mass: 403.09
• IUPAC Name: (1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: CC(C)Oc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H18ClN3O5/c1-9(2)28-17-12(6-13(20)7-14(17)23(26)27)8-21-22-18(24)15-10-3-4-11(5-10)16(15)19(22)25/h3-4,6-11,15-16H,5H2,1-2H3/t10-,11-,15-,16+/m0/s1
• InChIKey: JPDVSVNKPLMVEC-KUDNYVPYSA-N
• XLogP: 3.18
• TPSA: 102.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.82
LogP ≤ 5	3.18
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-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126410585) is (1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)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-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)Oc1c(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(Cl)cc1[N+](=O)[O-].

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

The InChIKey is JPDVSVNKPLMVEC-KUDNYVPYSA-N. The full InChI is InChI=1S/C19H18ClN3O5/c1-9(2)28-17-12(6-13(20)7-14(17)23(26)27)8-21-22-18(24)15-10-3-4-11(5-10)16(15)19(22)25/h3-4,6-11,15-16H,5H2,1-2H3/t10-,11-,15-,16+/m0/s1.

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

(1R,2R,6S,7R)-4-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 403.82 g/mol, XLogP of 3.18, 5 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-[(5-chloro-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126410585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).