7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]

C32H29NO2 — CID 164819440

About 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]

7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene] (PubChem CID 164819440) has the molecular formula C32H29NO2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene].

Molecular Properties

• Compound Name: 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
• PubChem CID: 164819440
• Molecular Formula: C32H29NO2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.22
• IUPAC Name: 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
• SMILES: CC1CC2CCC3(c4ccccc4-c4cccc(-c5cc6ccccc6cc5[N+](=O)[O-])c43)C(C1)C2
• InChI: InChI=1S/C32H29NO2/c1-20-15-21-13-14-32(24(16-20)17-21)29-12-5-4-9-25(29)26-10-6-11-27(31(26)32)28-18-22-7-2-3-8-23(22)19-30(28)33(34)35/h2-12,18-21,24H,13-17H2,1H3
• InChIKey: BOYFYFNBUIPGSZ-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]?

The IUPAC name of 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene] (CID 164819440) is 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene].

What is the SMILES notation for 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]?

The canonical SMILES for 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene] is CC1CC2CCC3(c4ccccc4-c4cccc(-c5cc6ccccc6cc5[N+](=O)[O-])c43)C(C1)C2.

What is the InChIKey of 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]?

The InChIKey is BOYFYFNBUIPGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO2/c1-20-15-21-13-14-32(24(16-20)17-21)29-12-5-4-9-25(29)26-10-6-11-27(31(26)32)28-18-22-7-2-3-8-23(22)19-30(28)33(34)35/h2-12,18-21,24H,13-17H2,1H3.

What are the key properties of 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene]?

7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene] has a molecular weight of 459.59 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-1'-(3-nitronaphthalen-2-yl)spiro[bicyclo[3.3.1]nonane-2,9'-fluorene] is sourced from PubChem (CID 164819440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).