2-(1-adamantyl)-4-nitro-3H-isoindol-1-one

C18H20N2O3 — CID 135334982

IUPAC2-(1-adamantyl)-4-nitro-3H-isoindol-1-one
SMILESO=C1c2cccc([N+](=O)[O-])c2CN1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20N2O3/c21-17-14-2-1-3-16(20(22)23)15(14)10-19(17)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10H2
InChIKeyQKVFBGURAUOFEO-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.52
Rot. Bonds2

About 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one

2-(1-adamantyl)-4-nitro-3H-isoindol-1-one (PubChem CID 135334982) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-adamantyl)-4-nitro-3H-isoindol-1-one
PubChem CID135334982
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-(1-adamantyl)-4-nitro-3H-isoindol-1-one
SMILESO=C1c2cccc([N+](=O)[O-])c2CN1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20N2O3/c21-17-14-2-1-3-16(20(22)23)15(14)10-19(17)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10H2
InChIKeyQKVFBGURAUOFEO-UHFFFAOYSA-N
XLogP3.52
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one?
The IUPAC name of 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one (CID 135334982) is 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one?
The canonical SMILES for 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one is O=C1c2cccc([N+](=O)[O-])c2CN1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one?
The InChIKey is QKVFBGURAUOFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-17-14-2-1-3-16(20(22)23)15(14)10-19(17)18-7-11-4-12(8-18)6-13(5-11)9-18/h1-3,11-13H,4-10H2.
What are the key properties of 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one?
2-(1-adamantyl)-4-nitro-3H-isoindol-1-one has a molecular weight of 312.37 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-nitro-3H-isoindol-1-one is sourced from PubChem (CID 135334982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).