3,3-dimethyl-2H-isoindol-1-one

C10H11NO — CID 10511175

IUPAC3,3-dimethyl-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccccc21
InChIInChI=1S/C10H11NO/c1-10(2)8-6-4-3-5-7(8)9(12)11-10/h3-6H,1-2H3,(H,11,12)
InChIKeyFPFPRYFTNAYPPR-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.67
Rot. Bonds

About 3,3-dimethyl-2H-isoindol-1-one

3,3-dimethyl-2H-isoindol-1-one (PubChem CID 10511175) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3,3-dimethyl-2H-isoindol-1-one.

Molecular Properties

Compound Name3,3-dimethyl-2H-isoindol-1-one
PubChem CID10511175
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3,3-dimethyl-2H-isoindol-1-one
SMILESCC1(C)NC(=O)c2ccccc21
InChIInChI=1S/C10H11NO/c1-10(2)8-6-4-3-5-7(8)9(12)11-10/h3-6H,1-2H3,(H,11,12)
InChIKeyFPFPRYFTNAYPPR-UHFFFAOYSA-N
XLogP1.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2H-isoindol-1-one?
The IUPAC name of 3,3-dimethyl-2H-isoindol-1-one (CID 10511175) is 3,3-dimethyl-2H-isoindol-1-one.
What is the SMILES notation for 3,3-dimethyl-2H-isoindol-1-one?
The canonical SMILES for 3,3-dimethyl-2H-isoindol-1-one is CC1(C)NC(=O)c2ccccc21.
What is the InChIKey of 3,3-dimethyl-2H-isoindol-1-one?
The InChIKey is FPFPRYFTNAYPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-10(2)8-6-4-3-5-7(8)9(12)11-10/h3-6H,1-2H3,(H,11,12).
What are the key properties of 3,3-dimethyl-2H-isoindol-1-one?
3,3-dimethyl-2H-isoindol-1-one has a molecular weight of 161.20 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2H-isoindol-1-one is sourced from PubChem (CID 10511175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).