(12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile

C22H12N6O7 — CID 17273799

About (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile

(12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (PubChem CID 17273799) has the molecular formula C22H12N6O7 and a molecular weight of 472.37 g/mol. Its IUPAC name is (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile.

Molecular Properties

• Compound Name: (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
• PubChem CID: 17273799
• Molecular Formula: C22H12N6O7
• Molecular Weight: 472.37 g/mol
• Exact Mass: 472.08
• IUPAC Name: (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile
• SMILES: N#CC1=c2oc(=O)/c(=C\c3cccc([N+](=O)[O-])c3)n2-c2oc(N)nc2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H12N6O7/c23-10-15-17(12-4-2-6-14(9-12)28(32)33)18-20(35-22(24)25-18)26-16(21(29)34-19(15)26)8-11-3-1-5-13(7-11)27(30)31/h1-9,17H,(H2,24,25)/b16-8+
• InChIKey: VGOURTKCLRJNLP-LZYBPNLTSA-N
• XLogP: 1.47
• TPSA: 197.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.37
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?

The IUPAC name of (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile (CID 17273799) is (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile.

What is the SMILES notation for (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?

The canonical SMILES for (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is N#CC1=c2oc(=O)/c(=C\c3cccc([N+](=O)[O-])c3)n2-c2oc(N)nc2C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?

The InChIKey is VGOURTKCLRJNLP-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H12N6O7/c23-10-15-17(12-4-2-6-14(9-12)28(32)33)18-20(35-22(24)25-18)26-16(21(29)34-19(15)26)8-11-3-1-5-13(7-11)27(30)31/h1-9,17H,(H2,24,25)/b16-8+.

What are the key properties of (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile?

(12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile has a molecular weight of 472.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12E)-4-amino-7-(3-nitrophenyl)-12-[(3-nitrophenyl)methylidene]-11-oxo-3,10-dioxa-1,5-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,8-triene-8-carbonitrile is sourced from PubChem (CID 17273799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).