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

C18H20N2O3 — CID 140915273

IUPAC2-(2-adamantyl)-4-nitro-3H-isoindol-1-one
SMILESO=C1c2cccc([N+](=O)[O-])c2CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H20N2O3/c21-18-14-2-1-3-16(20(22)23)15(14)9-19(18)17-12-5-10-4-11(7-12)8-13(17)6-10/h1-3,10-13,17H,4-9H2
InChIKeyQAWRRBZTYBWJPA-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.38
Rot. Bonds2

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

2-(2-adamantyl)-4-nitro-3H-isoindol-1-one (PubChem CID 140915273) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(2-adamantyl)-4-nitro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-adamantyl)-4-nitro-3H-isoindol-1-one
PubChem CID140915273
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-(2-adamantyl)-4-nitro-3H-isoindol-1-one
SMILESO=C1c2cccc([N+](=O)[O-])c2CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H20N2O3/c21-18-14-2-1-3-16(20(22)23)15(14)9-19(18)17-12-5-10-4-11(7-12)8-13(17)6-10/h1-3,10-13,17H,4-9H2
InChIKeyQAWRRBZTYBWJPA-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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-(2-adamantyl)-4-nitro-3H-isoindol-1-one?
The IUPAC name of 2-(2-adamantyl)-4-nitro-3H-isoindol-1-one (CID 140915273) is 2-(2-adamantyl)-4-nitro-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-adamantyl)-4-nitro-3H-isoindol-1-one?
The canonical SMILES for 2-(2-adamantyl)-4-nitro-3H-isoindol-1-one is O=C1c2cccc([N+](=O)[O-])c2CN1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)-4-nitro-3H-isoindol-1-one?
The InChIKey is QAWRRBZTYBWJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-18-14-2-1-3-16(20(22)23)15(14)9-19(18)17-12-5-10-4-11(7-12)8-13(17)6-10/h1-3,10-13,17H,4-9H2.
What are the key properties of 2-(2-adamantyl)-4-nitro-3H-isoindol-1-one?
2-(2-adamantyl)-4-nitro-3H-isoindol-1-one has a molecular weight of 312.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-4-nitro-3H-isoindol-1-one is sourced from PubChem (CID 140915273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).