4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C19H19N3O6 — CID 2860003

IUPAC4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C19H19N3O6/c1-27-14-8-15(28-2)13(22(25)26)7-12(14)9-20-21-18(23)16-10-3-4-11(6-5-10)17(16)19(21)24/h3-4,7-11,16-17H,5-6H2,1-2H3
InChIKeyYNONUIQBBWPPOE-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.14
Rot. Bonds5

About 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2860003) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2860003
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C19H19N3O6/c1-27-14-8-15(28-2)13(22(25)26)7-12(14)9-20-21-18(23)16-10-3-4-11(6-5-10)17(16)19(21)24/h3-4,7-11,16-17H,5-6H2,1-2H3
InChIKeyYNONUIQBBWPPOE-UHFFFAOYSA-N
XLogP2.14
TPSA111.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2860003) is 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1cc(OC)c([N+](=O)[O-])cc1C=NN1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is YNONUIQBBWPPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-27-14-8-15(28-2)13(22(25)26)7-12(14)9-20-21-18(23)16-10-3-4-11(6-5-10)17(16)19(21)24/h3-4,7-11,16-17H,5-6H2,1-2H3.
What are the key properties of 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 385.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2860003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).