5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde

C18H17N3O4 — CID 4836044

About 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde

5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde (PubChem CID 4836044) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde.

Molecular Properties

• Compound Name: 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde
• PubChem CID: 4836044
• Molecular Formula: C18H17N3O4
• Molecular Weight: 339.35 g/mol
• Exact Mass: 339.12
• IUPAC Name: 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde
• SMILES: O=Cc1cc([N+](=O)[O-])ccc1N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C18H17N3O4/c22-11-14-7-15(21(24)25)4-5-16(14)19-8-12-6-13(10-19)17-2-1-3-18(23)20(17)9-12/h1-5,7,11-13H,6,8-10H2
• InChIKey: YOBXLVCZRDTZTB-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 85.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.35
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde?

The IUPAC name of 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde (CID 4836044) is 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde.

What is the SMILES notation for 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde?

The canonical SMILES for 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde?

The InChIKey is YOBXLVCZRDTZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c22-11-14-7-15(21(24)25)4-5-16(14)19-8-12-6-13(10-19)17-2-1-3-18(23)20(17)9-12/h1-5,7,11-13H,6,8-10H2.

What are the key properties of 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde?

5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde has a molecular weight of 339.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde is sourced from PubChem (CID 4836044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).