3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one

C16H16N2O2 — CID 12996970

IUPAC3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one
SMILESCN(CC1(O)NC(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C16H16N2O2/c1-18(12-7-3-2-4-8-12)11-16(20)14-10-6-5-9-13(14)15(19)17-16/h2-10,20H,11H2,1H3,(H,17,19)
InChIKeyYWNGCQRPQBQPCR-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.71
Rot. Bonds3

About 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one

3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one (PubChem CID 12996970) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one
PubChem CID12996970
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one
SMILESCN(CC1(O)NC(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C16H16N2O2/c1-18(12-7-3-2-4-8-12)11-16(20)14-10-6-5-9-13(14)15(19)17-16/h2-10,20H,11H2,1H3,(H,17,19)
InChIKeyYWNGCQRPQBQPCR-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-3-prop-2-enyl-2H-isoindol-1-one
CID 14902933
3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one
CID 102212761
(3R)-3-hydroxy-3-propan-2-yl-2H-isoindol-1-one
CID 124705216
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471809
N-[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]acetamide
CID 95561425
1-hydroxy-N-methyl-3-oxo-N-phenyl-2-benzofuran-1-carboxamide
CID 10016669
3-tert-butyl-3-deuteriooxy-2H-isoindol-1-one
CID 58979741
N,N-dimethyl-3-oxospiro[2H-isoindole-1,4'-piperidine]-1'-carboxamide
CID 97449355
3-benzyl-6-chloro-3-hydroxy-2H-isoindol-1-one
CID 86685938
N-methyl-N-(phenoxymethyl)aniline
CID 20818319
3,3-bis(4-hydroxy-3,5-dimethylphenyl)-2H-isoindol-1-one
CID 70289948
3-(1,4-benzodioxin-6-yl)-3-hydroxy-2H-isoindol-1-one
CID 134158585

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one?
The IUPAC name of 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one (CID 12996970) is 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one is CN(CC1(O)NC(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one?
The InChIKey is YWNGCQRPQBQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-18(12-7-3-2-4-8-12)11-16(20)14-10-6-5-9-13(14)15(19)17-16/h2-10,20H,11H2,1H3,(H,17,19).
What are the key properties of 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one?
3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one has a molecular weight of 268.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(N-methylanilino)methyl]-2H-isoindol-1-one is sourced from PubChem (CID 12996970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).