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

C18H21NO — CID 135334904

IUPAC2-(2-adamantyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21NO/c20-18-16-4-2-1-3-13(16)10-19(18)17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17H,5-10H2
InChIKeyRWORMXYZUFPBQC-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.47
Rot. Bonds1

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

2-(2-adamantyl)-3H-isoindol-1-one (PubChem CID 135334904) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(2-adamantyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-adamantyl)-3H-isoindol-1-one
PubChem CID135334904
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name2-(2-adamantyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21NO/c20-18-16-4-2-1-3-13(16)10-19(18)17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17H,5-10H2
InChIKeyRWORMXYZUFPBQC-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-3H-isoindol-1-one?
The IUPAC name of 2-(2-adamantyl)-3H-isoindol-1-one (CID 135334904) is 2-(2-adamantyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-adamantyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-adamantyl)-3H-isoindol-1-one is O=C1c2ccccc2CN1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyl)-3H-isoindol-1-one?
The InChIKey is RWORMXYZUFPBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c20-18-16-4-2-1-3-13(16)10-19(18)17-14-6-11-5-12(8-14)9-15(17)7-11/h1-4,11-12,14-15,17H,5-10H2.
What are the key properties of 2-(2-adamantyl)-3H-isoindol-1-one?
2-(2-adamantyl)-3H-isoindol-1-one has a molecular weight of 267.37 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-3H-isoindol-1-one is sourced from PubChem (CID 135334904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).