2-(5-nitroso-2-adamantyl)isoindole-1,3-dione

C18H18N2O3 — CID 89115854

IUPAC2-(5-nitroso-2-adamantyl)isoindole-1,3-dione
SMILESO=NC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2
InChIInChI=1S/C18H18N2O3/c21-16-13-3-1-2-4-14(13)17(22)20(16)15-11-5-10-6-12(15)9-18(7-10,8-11)19-23/h1-4,10-12,15H,5-9H2
InChIKeyFTNQXJWZMYPJAD-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.00
Rot. Bonds2

About 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione

2-(5-nitroso-2-adamantyl)isoindole-1,3-dione (PubChem CID 89115854) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-nitroso-2-adamantyl)isoindole-1,3-dione
PubChem CID89115854
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-(5-nitroso-2-adamantyl)isoindole-1,3-dione
SMILESO=NC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2
InChIInChI=1S/C18H18N2O3/c21-16-13-3-1-2-4-14(13)17(22)20(16)15-11-5-10-6-12(15)9-18(7-10,8-11)19-23/h1-4,10-12,15H,5-9H2
InChIKeyFTNQXJWZMYPJAD-UHFFFAOYSA-N
XLogP3.00
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione?
The IUPAC name of 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione (CID 89115854) is 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione is O=NC12CC3CC(C1)C(N1C(=O)c4ccccc4C1=O)C(C3)C2.
What is the InChIKey of 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione?
The InChIKey is FTNQXJWZMYPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-16-13-3-1-2-4-14(13)17(22)20(16)15-11-5-10-6-12(15)9-18(7-10,8-11)19-23/h1-4,10-12,15H,5-9H2.
What are the key properties of 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione?
2-(5-nitroso-2-adamantyl)isoindole-1,3-dione has a molecular weight of 310.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitroso-2-adamantyl)isoindole-1,3-dione is sourced from PubChem (CID 89115854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).